examples/data_query_chemistry_patcid/chemistry_patcid.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "8ee29891",
   "metadata": {},
   "source": [
    "# Data query - Chemistry and PatCID\n",
    "\n",
    "PatCID is a collection of molecular structures to speed up discovery of new molecules, automatically and at scale with Deep Search.\n",
    "This large-scale collection was created by processing molecular images in United States, European, Japanese, Korean, and Chinese patents.\n",
    "In this \n",
    "We have applied a graph-based visual recognition model to obtain high-precision conversion of these molecular images (MolGrapher, ICCV2023, accepted). Contact us for early access.\n",
    "\n",
    "In this example we will demonstrate how to interact with Deep Search for\n",
    "- Querying molecules by similarity or substructure\n",
    "- Given a list of patents, show the molecules that are mentioned\n",
    "- Given a list of molecules, list the patents mentioning them\n",
    "\n",
    "\n",
    "### Access required\n",
    "\n",
    "The content of this notebook requires access to Deep Search capabilities which are not\n",
    "available on the public access system.\n",
    "\n",
    "[Contact us](https://ds4sd.github.io/) if you are interested in exploring\n",
    "the enterprise-level Deep Search capabilities."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a1193353-8515-4f9f-afb3-fd9fb2c56d9f",
   "metadata": {},
   "source": [
    "### Set notebook parameters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "4a9b4de7-bace-4c39-a4e7-b563292a2a30",
   "metadata": {},
   "outputs": [],
   "source": [
    "from dsnotebooks.settings import NotebookSettings\n",
    "\n",
    "# notebooks settings auto-loaded from .env / env vars\n",
    "notebook_settings = NotebookSettings()\n",
    "\n",
    "PROFILE_NAME = notebook_settings.profile  # the profile to use"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "9a2bc5be-2362-45ae-b2be-8530e7cf4771",
   "metadata": {},
   "source": [
    "---"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0531c9c4",
   "metadata": {},
   "source": [
    "### Import example dependencies"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "1ea3cd26",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Import standard dependenices\n",
    "import pandas as pd\n",
    "import mols2grid\n",
    "from rdkit import Chem\n",
    "import json\n",
    "\n",
    "# IPython utilities\n",
    "from IPython.display import display, Markdown, HTML, display_html\n",
    "\n",
    "# Import the deepsearch-toolkit\n",
    "import deepsearch as ds\n",
    "from deepsearch.cps.client.api import CpsApi\n",
    "from deepsearch.cps.client.components.elastic import ElasticDataCollectionSource\n",
    "from deepsearch.chemistry.queries import (\n",
    "    query_chemistry,\n",
    "    CompoundsBySubstructure,\n",
    "    CompoundsBySimilarity,\n",
    "    CompoundsBySmarts,\n",
    "    CompoundsIn,\n",
    "    DocumentsByIds,\n",
    "    DocumentsHaving,\n",
    ")\n",
    "from deepsearch.chemistry.queries import (\n",
    "    query_chemistry,\n",
    "    CompoundsBySubstructure,\n",
    "    CompoundsBySimilarity,\n",
    "    CompoundsBySmarts,\n",
    "    CompoundsIn,\n",
    "    DocumentsByIds,\n",
    "    DocumentsHaving,\n",
    ")\n",
    "from deepsearch.chemistry.queries.molecules import MolId, MolIdType, MolQueryType\n",
    "from deepsearch.cps.client.components.elastic import ElasticDataCollectionSource\n",
    "from deepsearch.documents.core.lookup import EntitiesLookup\n",
    "from deepsearch.documents.core.render import get_page_svg_with_item\n",
    "from deepsearch.cps.queries import DataQuery\n",
    "\n",
    "from deepsearch.cps.client.components.queries import RunQueryError"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8f8be733",
   "metadata": {},
   "source": [
    "### Connect to Deep Search"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "fae4dee3",
   "metadata": {},
   "outputs": [
    {
     "ename": "RuntimeError",
     "evalue": "The API Key or User is invalid.",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mApiException\u001b[0m                              Traceback (most recent call last)",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/client/api.py:99\u001b[0m, in \u001b[0;36mCpsApiClient._authenticate_with_api_key\u001b[0;34m(host, username, api_key)\u001b[0m\n\u001b[1;32m     98\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m---> 99\u001b[0m     access_token \u001b[38;5;241m=\u001b[39m \u001b[43mapi\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_access_token\u001b[49m\u001b[43m(\u001b[49m\u001b[43moptions\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m{\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43madmin\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m}\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241m.\u001b[39maccess_token\n\u001b[1;32m    100\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m deepsearch\u001b[38;5;241m.\u001b[39mcps\u001b[38;5;241m.\u001b[39mapis\u001b[38;5;241m.\u001b[39muser\u001b[38;5;241m.\u001b[39mexceptions\u001b[38;5;241m.\u001b[39mApiException \u001b[38;5;28;01mas\u001b[39;00m e:\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/api/users_api.py:167\u001b[0m, in \u001b[0;36mUsersApi.get_access_token\u001b[0;34m(self, **kwargs)\u001b[0m\n\u001b[1;32m    166\u001b[0m kwargs[\u001b[38;5;124m'\u001b[39m\u001b[38;5;124m_return_http_data_only\u001b[39m\u001b[38;5;124m'\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mTrue\u001b[39;00m\n\u001b[0;32m--> 167\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_access_token_with_http_info\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/api/users_api.py:242\u001b[0m, in \u001b[0;36mUsersApi.get_access_token_with_http_info\u001b[0;34m(self, **kwargs)\u001b[0m\n\u001b[1;32m    240\u001b[0m auth_settings \u001b[38;5;241m=\u001b[39m [\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mBearer\u001b[39m\u001b[38;5;124m'\u001b[39m, \u001b[38;5;124m'\u001b[39m\u001b[38;5;124mUserAPIKey\u001b[39m\u001b[38;5;124m'\u001b[39m]  \u001b[38;5;66;03m# noqa: E501\u001b[39;00m\n\u001b[0;32m--> 242\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mapi_client\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcall_api\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    243\u001b[0m \u001b[43m    \u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43m/user/token\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mPOST\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m    244\u001b[0m \u001b[43m    \u001b[49m\u001b[43mpath_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    245\u001b[0m \u001b[43m    \u001b[49m\u001b[43mquery_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    246\u001b[0m \u001b[43m    \u001b[49m\u001b[43mheader_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    247\u001b[0m \u001b[43m    \u001b[49m\u001b[43mbody\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbody_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    248\u001b[0m \u001b[43m    \u001b[49m\u001b[43mpost_params\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mform_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    249\u001b[0m \u001b[43m    \u001b[49m\u001b[43mfiles\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mlocal_var_files\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    250\u001b[0m \u001b[43m    \u001b[49m\u001b[43mresponse_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mAccessToken\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m  \u001b[49m\u001b[38;5;66;43;03m# noqa: E501\u001b[39;49;00m\n\u001b[1;32m    251\u001b[0m \u001b[43m    \u001b[49m\u001b[43mauth_settings\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mauth_settings\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    252\u001b[0m \u001b[43m    \u001b[49m\u001b[43masync_req\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mlocal_var_params\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43masync_req\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    253\u001b[0m \u001b[43m    \u001b[49m\u001b[43m_return_http_data_only\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mlocal_var_params\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43m_return_http_data_only\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\u001b[43m  \u001b[49m\u001b[38;5;66;43;03m# noqa: E501\u001b[39;49;00m\n\u001b[1;32m    254\u001b[0m \u001b[43m    \u001b[49m\u001b[43m_preload_content\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mlocal_var_params\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43m_preload_content\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    255\u001b[0m \u001b[43m    \u001b[49m\u001b[43m_request_timeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mlocal_var_params\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43m_request_timeout\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    256\u001b[0m \u001b[43m    \u001b[49m\u001b[43mcollection_formats\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mcollection_formats\u001b[49m\u001b[43m)\u001b[49m\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/api_client.py:364\u001b[0m, in \u001b[0;36mApiClient.call_api\u001b[0;34m(self, resource_path, method, path_params, query_params, header_params, body, post_params, files, response_type, auth_settings, async_req, _return_http_data_only, collection_formats, _preload_content, _request_timeout, _host)\u001b[0m\n\u001b[1;32m    363\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m async_req:\n\u001b[0;32m--> 364\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m__call_api\u001b[49m\u001b[43m(\u001b[49m\u001b[43mresource_path\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmethod\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    365\u001b[0m \u001b[43m                           \u001b[49m\u001b[43mpath_params\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mquery_params\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mheader_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    366\u001b[0m \u001b[43m                           \u001b[49m\u001b[43mbody\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mpost_params\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mfiles\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    367\u001b[0m \u001b[43m                           \u001b[49m\u001b[43mresponse_type\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mauth_settings\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    368\u001b[0m \u001b[43m                           \u001b[49m\u001b[43m_return_http_data_only\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mcollection_formats\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    369\u001b[0m \u001b[43m                           \u001b[49m\u001b[43m_preload_content\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43m_request_timeout\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43m_host\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    371\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mpool\u001b[38;5;241m.\u001b[39mapply_async(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m__call_api, (resource_path,\n\u001b[1;32m    372\u001b[0m                                                method, path_params,\n\u001b[1;32m    373\u001b[0m                                                query_params,\n\u001b[0;32m   (...)\u001b[0m\n\u001b[1;32m    381\u001b[0m                                                _request_timeout,\n\u001b[1;32m    382\u001b[0m                                                _host))\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/api_client.py:188\u001b[0m, in \u001b[0;36mApiClient.__call_api\u001b[0;34m(self, resource_path, method, path_params, query_params, header_params, body, post_params, files, response_type, auth_settings, _return_http_data_only, collection_formats, _preload_content, _request_timeout, _host)\u001b[0m\n\u001b[1;32m    187\u001b[0m     e\u001b[38;5;241m.\u001b[39mbody \u001b[38;5;241m=\u001b[39m e\u001b[38;5;241m.\u001b[39mbody\u001b[38;5;241m.\u001b[39mdecode(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mutf-8\u001b[39m\u001b[38;5;124m'\u001b[39m) \u001b[38;5;28;01mif\u001b[39;00m six\u001b[38;5;241m.\u001b[39mPY3 \u001b[38;5;28;01melse\u001b[39;00m e\u001b[38;5;241m.\u001b[39mbody\n\u001b[0;32m--> 188\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m e\n\u001b[1;32m    190\u001b[0m content_type \u001b[38;5;241m=\u001b[39m response_data\u001b[38;5;241m.\u001b[39mgetheader(\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mcontent-type\u001b[39m\u001b[38;5;124m'\u001b[39m)\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/api_client.py:181\u001b[0m, in \u001b[0;36mApiClient.__call_api\u001b[0;34m(self, resource_path, method, path_params, query_params, header_params, body, post_params, files, response_type, auth_settings, _return_http_data_only, collection_formats, _preload_content, _request_timeout, _host)\u001b[0m\n\u001b[1;32m    179\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[1;32m    180\u001b[0m     \u001b[38;5;66;03m# perform request and return response\u001b[39;00m\n\u001b[0;32m--> 181\u001b[0m     response_data \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mrequest\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m    182\u001b[0m \u001b[43m        \u001b[49m\u001b[43mmethod\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43murl\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mquery_params\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mquery_params\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mheaders\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mheader_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    183\u001b[0m \u001b[43m        \u001b[49m\u001b[43mpost_params\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mpost_params\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mbody\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbody\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    184\u001b[0m \u001b[43m        \u001b[49m\u001b[43m_preload_content\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m_preload_content\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    185\u001b[0m \u001b[43m        \u001b[49m\u001b[43m_request_timeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m_request_timeout\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    186\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m ApiException \u001b[38;5;28;01mas\u001b[39;00m e:\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/api_client.py:407\u001b[0m, in \u001b[0;36mApiClient.request\u001b[0;34m(self, method, url, query_params, headers, post_params, body, _preload_content, _request_timeout)\u001b[0m\n\u001b[1;32m    406\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m method \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mPOST\u001b[39m\u001b[38;5;124m\"\u001b[39m:\n\u001b[0;32m--> 407\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mrest_client\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mPOST\u001b[49m\u001b[43m(\u001b[49m\u001b[43murl\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    408\u001b[0m \u001b[43m                                 \u001b[49m\u001b[43mquery_params\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mquery_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    409\u001b[0m \u001b[43m                                 \u001b[49m\u001b[43mheaders\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mheaders\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    410\u001b[0m \u001b[43m                                 \u001b[49m\u001b[43mpost_params\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mpost_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    411\u001b[0m \u001b[43m                                 \u001b[49m\u001b[43m_preload_content\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m_preload_content\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    412\u001b[0m \u001b[43m                                 \u001b[49m\u001b[43m_request_timeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m_request_timeout\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    413\u001b[0m \u001b[43m                                 \u001b[49m\u001b[43mbody\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbody\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    414\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m method \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mPUT\u001b[39m\u001b[38;5;124m\"\u001b[39m:\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/rest.py:265\u001b[0m, in \u001b[0;36mRESTClientObject.POST\u001b[0;34m(self, url, headers, query_params, post_params, body, _preload_content, _request_timeout)\u001b[0m\n\u001b[1;32m    263\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mPOST\u001b[39m(\u001b[38;5;28mself\u001b[39m, url, headers\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m, query_params\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m, post_params\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m,\n\u001b[1;32m    264\u001b[0m          body\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m, _preload_content\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m, _request_timeout\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m):\n\u001b[0;32m--> 265\u001b[0m     \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mrequest\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mPOST\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43murl\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    266\u001b[0m \u001b[43m                        \u001b[49m\u001b[43mheaders\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mheaders\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    267\u001b[0m \u001b[43m                        \u001b[49m\u001b[43mquery_params\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mquery_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    268\u001b[0m \u001b[43m                        \u001b[49m\u001b[43mpost_params\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mpost_params\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    269\u001b[0m \u001b[43m                        \u001b[49m\u001b[43m_preload_content\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m_preload_content\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    270\u001b[0m \u001b[43m                        \u001b[49m\u001b[43m_request_timeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m_request_timeout\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m    271\u001b[0m \u001b[43m                        \u001b[49m\u001b[43mbody\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbody\u001b[49m\u001b[43m)\u001b[49m\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/apis/user/rest.py:224\u001b[0m, in \u001b[0;36mRESTClientObject.request\u001b[0;34m(self, method, url, query_params, headers, body, post_params, _preload_content, _request_timeout)\u001b[0m\n\u001b[1;32m    223\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;241m200\u001b[39m \u001b[38;5;241m<\u001b[39m\u001b[38;5;241m=\u001b[39m r\u001b[38;5;241m.\u001b[39mstatus \u001b[38;5;241m<\u001b[39m\u001b[38;5;241m=\u001b[39m \u001b[38;5;241m299\u001b[39m:\n\u001b[0;32m--> 224\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m ApiException(http_resp\u001b[38;5;241m=\u001b[39mr)\n\u001b[1;32m    226\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m r\n",
      "\u001b[0;31mApiException\u001b[0m: (503)\nReason: Service Unavailable\nHTTP response headers: HTTPHeaderDict({'pragma': 'no-cache', 'cache-control': 'private, max-age=0, no-cache, no-store', 'content-type': 'text/html'})\nHTTP response body: <html>\r\n  <head>\r\n    <meta name=\"viewport\" content=\"width=device-width, initial-scale=1\">\r\n\r\n    <style type=\"text/css\">\r\n      body {\r\n        font-family: \"Helvetica Neue\", Helvetica, Arial, sans-serif;\r\n        line-height: 1.66666667;\r\n        font-size: 16px;\r\n        color: #333;\r\n        background-color: #fff;\r\n        margin: 2em 1em;\r\n      }\r\n      h1 {\r\n        font-size: 28px;\r\n        font-weight: 400;\r\n      }\r\n      p {\r\n        margin: 0 0 10px;\r\n      }\r\n      .alert.alert-info {\r\n        background-color: #F0F0F0;\r\n        margin-top: 30px;\r\n        padding: 30px;\r\n      }\r\n      .alert p {\r\n        padding-left: 35px;\r\n      }\r\n      ul {\r\n        padding-left: 51px;\r\n        position: relative;\r\n      }\r\n      li {\r\n        font-size: 14px;\r\n        margin-bottom: 1em;\r\n      }\r\n      p.info {\r\n        position: relative;\r\n        font-size: 20px;\r\n      }\r\n      p.info:before, p.info:after {\r\n        content: \"\";\r\n        left: 0;\r\n        position: absolute;\r\n        top: 0;\r\n      }\r\n      p.info:before {\r\n        background: #0066CC;\r\n        border-radius: 16px;\r\n        color: #fff;\r\n        content: \"i\";\r\n        font: bold 16px/24px serif;\r\n        height: 24px;\r\n        left: 0px;\r\n        text-align: center;\r\n        top: 4px;\r\n        width: 24px;\r\n      }\r\n\r\n      @media (min-width: 768px) {\r\n        body {\r\n          margin: 6em;\r\n        }\r\n      }\r\n    </style>\r\n  </head>\r\n  <body>\r\n    <div>\r\n      <h1>Application is not available</h1>\r\n      <p>The application is currently not serving requests at this endpoint. It may not have been started or is still starting.</p>\r\n\r\n      <div class=\"alert alert-info\">\r\n        <p class=\"info\">\r\n          Possible reasons you are seeing this page:\r\n        </p>\r\n        <ul>\r\n          <li>\r\n            <strong>The host doesn't exist.</strong>\r\n            Make sure the hostname was typed correctly and that a route matching this hostname exists.\r\n          </li>\r\n          <li>\r\n            <strong>The host exists, but doesn't have a matching path.</strong>\r\n            Check if the URL path was typed correctly and that the route was created using the desired path.\r\n          </li>\r\n          <li>\r\n            <strong>Route and path matches, but all pods are down.</strong>\r\n            Make sure that the resources exposed by this route (pods, services, deployment configs, etc) have at least one pod running.\r\n          </li>\r\n        </ul>\r\n      </div>\r\n    </div>\r\n  </body>\r\n</html>\r\n\n",
      "\nThe above exception was the direct cause of the following exception:\n",
      "\u001b[0;31mRuntimeError\u001b[0m                              Traceback (most recent call last)",
      "Cell \u001b[0;32mIn[10], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m api \u001b[38;5;241m=\u001b[39m \u001b[43mCpsApi\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfrom_env\u001b[49m\u001b[43m(\u001b[49m\u001b[43mprofile_name\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mPROFILE_NAME\u001b[49m\u001b[43m)\u001b[49m\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/client/api.py:182\u001b[0m, in \u001b[0;36mCpsApi.from_env\u001b[0;34m(cls, profile_name)\u001b[0m\n\u001b[1;32m    180\u001b[0m     settings_mgr \u001b[38;5;241m=\u001b[39m SettingsManager()\n\u001b[1;32m    181\u001b[0m     settings \u001b[38;5;241m=\u001b[39m settings_mgr\u001b[38;5;241m.\u001b[39mget_profile_settings(profile_name\u001b[38;5;241m=\u001b[39mprofile_name)\n\u001b[0;32m--> 182\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mcls\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfrom_settings\u001b[49m\u001b[43m(\u001b[49m\u001b[43msettings\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43msettings\u001b[49m\u001b[43m)\u001b[49m\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/client/api.py:203\u001b[0m, in \u001b[0;36mCpsApi.from_settings\u001b[0;34m(cls, settings)\u001b[0m\n\u001b[1;32m    194\u001b[0m auth \u001b[38;5;241m=\u001b[39m DeepSearchKeyAuth(\n\u001b[1;32m    195\u001b[0m     username\u001b[38;5;241m=\u001b[39msettings\u001b[38;5;241m.\u001b[39musername,\n\u001b[1;32m    196\u001b[0m     api_key\u001b[38;5;241m=\u001b[39msettings\u001b[38;5;241m.\u001b[39mapi_key\u001b[38;5;241m.\u001b[39mget_secret_value(),\n\u001b[1;32m    197\u001b[0m )\n\u001b[1;32m    198\u001b[0m config \u001b[38;5;241m=\u001b[39m DeepSearchConfig(\n\u001b[1;32m    199\u001b[0m     host\u001b[38;5;241m=\u001b[39msettings\u001b[38;5;241m.\u001b[39mhost,\n\u001b[1;32m    200\u001b[0m     auth\u001b[38;5;241m=\u001b[39mauth,\n\u001b[1;32m    201\u001b[0m     verify_ssl\u001b[38;5;241m=\u001b[39msettings\u001b[38;5;241m.\u001b[39mverify_ssl,\n\u001b[1;32m    202\u001b[0m )\n\u001b[0;32m--> 203\u001b[0m client \u001b[38;5;241m=\u001b[39m \u001b[43mCpsApiClient\u001b[49m\u001b[43m(\u001b[49m\u001b[43mconfig\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m    204\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mcls\u001b[39m(client)\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/client/api.py:37\u001b[0m, in \u001b[0;36mCpsApiClient.__init__\u001b[0;34m(self, config)\u001b[0m\n\u001b[1;32m     33\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mconfig \u001b[38;5;241m=\u001b[39m config\n\u001b[1;32m     35\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mconfig\u001b[38;5;241m.\u001b[39mauth, DeepSearchKeyAuth):\n\u001b[1;32m     36\u001b[0m     \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mbearer_token_auth \u001b[38;5;241m=\u001b[39m DeepSearchBearerTokenAuth(\n\u001b[0;32m---> 37\u001b[0m         bearer_token\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_authenticate_with_api_key\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m     38\u001b[0m \u001b[43m            \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mhost\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m     39\u001b[0m \u001b[43m            \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mauth\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43musername\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m     40\u001b[0m \u001b[43m            \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mconfig\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mauth\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mapi_key\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m     41\u001b[0m \u001b[43m        \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m     42\u001b[0m     )\n\u001b[1;32m     43\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:  \u001b[38;5;66;03m# config.auth is of type DeepSearchAuth, which is either DeepSearchKeyAuth or DeepSearchBearerTokenAuth\u001b[39;00m\n\u001b[1;32m     44\u001b[0m     \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mbearer_token_auth \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mconfig\u001b[38;5;241m.\u001b[39mauth\n",
      "File \u001b[0;32m~/Documents/dev/deepsearch-examples/venv/lib/python3.10/site-packages/deepsearch/cps/client/api.py:101\u001b[0m, in \u001b[0;36mCpsApiClient._authenticate_with_api_key\u001b[0;34m(host, username, api_key)\u001b[0m\n\u001b[1;32m     99\u001b[0m     access_token \u001b[38;5;241m=\u001b[39m api\u001b[38;5;241m.\u001b[39mget_access_token(options\u001b[38;5;241m=\u001b[39m{\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124madmin\u001b[39m\u001b[38;5;124m\"\u001b[39m: \u001b[38;5;28;01mFalse\u001b[39;00m})\u001b[38;5;241m.\u001b[39maccess_token\n\u001b[1;32m    100\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m deepsearch\u001b[38;5;241m.\u001b[39mcps\u001b[38;5;241m.\u001b[39mapis\u001b[38;5;241m.\u001b[39muser\u001b[38;5;241m.\u001b[39mexceptions\u001b[38;5;241m.\u001b[39mApiException \u001b[38;5;28;01mas\u001b[39;00m e:\n\u001b[0;32m--> 101\u001b[0m     \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mRuntimeError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mThe API Key or User is invalid.\u001b[39m\u001b[38;5;124m\"\u001b[39m) \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01me\u001b[39;00m\n\u001b[1;32m    103\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m access_token\n",
      "\u001b[0;31mRuntimeError\u001b[0m: The API Key or User is invalid."
     ]
    }
   ],
   "source": [
    "api = CpsApi.from_env(profile_name=PROFILE_NAME)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "496827ea",
   "metadata": {},
   "source": [
    "---\n",
    "\n",
    "## Search molecules\n",
    "\n",
    "In this section we will perform similarity and substructure searches of molecules.\n",
    "\n",
    "The `MoleculeQuery` method allows to search the Deep Search knowledge base.\n",
    "The method requires the following arguments:\n",
    "\n",
    "- `query`: the SMILES or SMARTS of the molecule to search\n",
    "- `query_type`: Either `similarity` or `substructure`\n",
    "- `query_lang`: Either `smiles` (default) or `smarts` for specifying if the `query` is provided as a SMILES or SMARTS string\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "75a8bd4e-4877-4b18-93f2-b3a6cab651e2",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/markdown": [
       "### Substructure"
      ],
      "text/plain": [
       "<IPython.core.display.Markdown object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/markdown": [
       "We will list molecules containing the Squarilium (`C1(C(=C)C([O-])=C1C)=O`) substructure"
      ],
      "text/plain": [
       "<IPython.core.display.Markdown object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "image/png": "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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x16cbd4970>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Substructure example\n",
    "\n",
    "input_smiles = \"C1(C(=C)C([O-])=C1C)=O\"\n",
    "\n",
    "display(Markdown(\"### Substructure\"))\n",
    "display(\n",
    "    Markdown(\n",
    "        f\"We will list molecules containing the Squarilium (`{input_smiles}`) substructure\"\n",
    "    )\n",
    ")\n",
    "\n",
    "smiles_mol = Chem.MolFromSmiles(input_smiles)\n",
    "display(smiles_mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "642df7d7-7f2e-47dd-a322-067f0b177421",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Prepare and run query\n",
    "\n",
    "compounds = query_chemistry(api, CompoundsBySubstructure(structure=input_smiles))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "45331e1c-d1a4-4ee5-bfd0-4093a66cddd3",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>persistent_id</th>\n",
       "      <th>smiles</th>\n",
       "      <th>display_name</th>\n",
       "      <th>inchi</th>\n",
       "      <th>inchikey</th>\n",
       "      <th>sum_formula</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>12576452</td>\n",
       "      <td>4db9b046155dac95bae322edbcae498cd48859d8f4b650...</td>\n",
       "      <td>C=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>C=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3...</td>\n",
       "      <td>ZEIYJLBLPXZNBA-UHFFFAOYSA-M</td>\n",
       "      <td>C6 O2 H5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>6566647</td>\n",
       "      <td>31703e16640ffdbbae9b966895c80b4d784154192b52f6...</td>\n",
       "      <td>CC=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>CC=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2...</td>\n",
       "      <td>MRRMJCCJXXFYQL-UHFFFAOYSA-M</td>\n",
       "      <td>C7 O2 H7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>5246931</td>\n",
       "      <td>f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9...</td>\n",
       "      <td>B=CC1=C([O-])C(=CB)C1=O</td>\n",
       "      <td>B=CC1=C([O-])C(=CB)C1=O</td>\n",
       "      <td>InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2...</td>\n",
       "      <td>JVRQFUIBPXGEIT-UHFFFAOYSA-M</td>\n",
       "      <td>B2 C6 O2 H5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>2465381</td>\n",
       "      <td>cd62e640388efbed067ee17f833410540f20c9c6c6aa85...</td>\n",
       "      <td>C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9...</td>\n",
       "      <td>UNLISOYFWAFYCD-UHFFFAOYSA-M</td>\n",
       "      <td>C8 O2 H7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>16412721</td>\n",
       "      <td>b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b...</td>\n",
       "      <td>CC=C1C(=O)C(CC)=C1[O-]</td>\n",
       "      <td>CC=C1C(=O)C(CC)=C1[O-]</td>\n",
       "      <td>InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H...</td>\n",
       "      <td>JTJNWLAXYJHPOG-UHFFFAOYSA-M</td>\n",
       "      <td>C8 O2 H9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>11987623</td>\n",
       "      <td>0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d...</td>\n",
       "      <td>C=C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>C=C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-...</td>\n",
       "      <td>GOHLBXBLOSYIOT-UHFFFAOYSA-M</td>\n",
       "      <td>C9 O2 H7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>4736027</td>\n",
       "      <td>e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9...</td>\n",
       "      <td>CC=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>CC=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3...</td>\n",
       "      <td>NFQOMQHJWKYNKU-UHFFFAOYSA-M</td>\n",
       "      <td>C9 O2 H9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>23018180</td>\n",
       "      <td>f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf43...</td>\n",
       "      <td>CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O</td>\n",
       "      <td>CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O</td>\n",
       "      <td>InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7...</td>\n",
       "      <td>HWXXMXYZGUFSNO-UHFFFAOYSA-N</td>\n",
       "      <td>C11 N O2 H11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>6439062</td>\n",
       "      <td>3f722996a0be6fb3482aed6ee82ca0abb250a66a386e63...</td>\n",
       "      <td>C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]</td>\n",
       "      <td>C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)...</td>\n",
       "      <td>JAABFKAJJUECJS-UHFFFAOYSA-M</td>\n",
       "      <td>C12 O2 H13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>2968711</td>\n",
       "      <td>e4f215daa5f8fad9880ddcc109451ea586df17c4466499...</td>\n",
       "      <td>CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]</td>\n",
       "      <td>CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14...</td>\n",
       "      <td>MDKPXRDQPQDBSK-UHFFFAOYSA-N</td>\n",
       "      <td>C10 N2 O2 H14</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "         id                                      persistent_id  \\\n",
       "0  12576452  4db9b046155dac95bae322edbcae498cd48859d8f4b650...   \n",
       "1   6566647  31703e16640ffdbbae9b966895c80b4d784154192b52f6...   \n",
       "2   5246931  f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9...   \n",
       "3   2465381  cd62e640388efbed067ee17f833410540f20c9c6c6aa85...   \n",
       "4  16412721  b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b...   \n",
       "5  11987623  0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d...   \n",
       "6   4736027  e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9...   \n",
       "7  23018180  f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf43...   \n",
       "8   6439062  3f722996a0be6fb3482aed6ee82ca0abb250a66a386e63...   \n",
       "9   2968711  e4f215daa5f8fad9880ddcc109451ea586df17c4466499...   \n",
       "\n",
       "                                smiles                         display_name  \\\n",
       "0                 C=C1C(=O)C(C)=C1[O-]                 C=C1C(=O)C(C)=C1[O-]   \n",
       "1                CC=C1C(=O)C(C)=C1[O-]                CC=C1C(=O)C(C)=C1[O-]   \n",
       "2              B=CC1=C([O-])C(=CB)C1=O              B=CC1=C([O-])C(=CB)C1=O   \n",
       "3              C=CC1=C([O-])C(=CC)C1=O              C=CC1=C([O-])C(=CC)C1=O   \n",
       "4               CC=C1C(=O)C(CC)=C1[O-]               CC=C1C(=O)C(CC)=C1[O-]   \n",
       "5            C=C=CC1=C([O-])C(=CC)C1=O            C=C=CC1=C([O-])C(=CC)C1=O   \n",
       "6             CC=CC1=C([O-])C(=CC)C1=O             CC=CC1=C([O-])C(=CC)C1=O   \n",
       "7  CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O  CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O   \n",
       "8     C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]     C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]   \n",
       "9   CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]   CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]   \n",
       "\n",
       "                                               inchi  \\\n",
       "0  InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3...   \n",
       "1  InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2...   \n",
       "2  InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2...   \n",
       "3  InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9...   \n",
       "4  InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H...   \n",
       "5  InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-...   \n",
       "6  InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3...   \n",
       "7  InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7...   \n",
       "8  InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)...   \n",
       "9  InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14...   \n",
       "\n",
       "                      inchikey    sum_formula  \n",
       "0  ZEIYJLBLPXZNBA-UHFFFAOYSA-M       C6 O2 H5  \n",
       "1  MRRMJCCJXXFYQL-UHFFFAOYSA-M       C7 O2 H7  \n",
       "2  JVRQFUIBPXGEIT-UHFFFAOYSA-M    B2 C6 O2 H5  \n",
       "3  UNLISOYFWAFYCD-UHFFFAOYSA-M       C8 O2 H7  \n",
       "4  JTJNWLAXYJHPOG-UHFFFAOYSA-M       C8 O2 H9  \n",
       "5  GOHLBXBLOSYIOT-UHFFFAOYSA-M       C9 O2 H7  \n",
       "6  NFQOMQHJWKYNKU-UHFFFAOYSA-M       C9 O2 H9  \n",
       "7  HWXXMXYZGUFSNO-UHFFFAOYSA-N   C11 N O2 H11  \n",
       "8  JAABFKAJJUECJS-UHFFFAOYSA-M     C12 O2 H13  \n",
       "9  MDKPXRDQPQDBSK-UHFFFAOYSA-N  C10 N2 O2 H14  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "dc1a686448804248b5b8433ae069201b",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<style>\n",
       "    /* Some CSS to integrate with Jupyter more cleanly */\n",
       "    div.output_subarea {\n",
       "        /* Undo an unfortunate max-width parameter\n",
       "        that causes the output area to be too narrow\n",
       "        on smaller screens. */\n",
       "        max-width: none;\n",
       "\n",
       "        /* Align the table with the content */\n",
       "        padding: 0;\n",
       "\n",
       "        /* Let it breathe */\n",
       "        margin-top: 20px;\n",
       "    }\n",
       "</style>\n",
       "\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "    \n",
       "    \n",
       "    allow=\"clipboard-write\"\n",
       "    \n",
       "    \n",
       "    sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n",
       "    \n",
       "    srcdoc=\"\n",
       "\n",
       "\n",
       "\n",
       "&lt;html lang=&quot;en&quot;&gt;\n",
       "    &lt;head&gt;\n",
       "        &lt;meta charset=&quot;UTF-8&quot; /&gt;\n",
       "        &lt;meta http-equiv=&quot;X-UA-Compatible&quot; content=&quot;IE=edge&quot; /&gt;\n",
       "        &lt;meta name=&quot;viewport&quot; content=&quot;width=device-width, initial-scale=1.0&quot; /&gt;\n",
       "        &lt;title&gt;Document!&lt;/title&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;style&gt;\n",
       "            /**\n",
       " * General styling\n",
       " */\n",
       "body {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "}\n",
       "h1,h2,h3,h4 {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "h1 {\n",
       "    font-size: 26px;\n",
       "}\n",
       "h2 {\n",
       "    font-size: 20px;\n",
       "    font-weight: 400;\n",
       "}\n",
       "h3 {\n",
       "\tfont-size: 16px;\n",
       "}\n",
       "p {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "\n",
       "\n",
       "/* Remove body margin inside iframe */\n",
       "body.m2g-inside-iframe {\n",
       "    margin: 0;\n",
       "}\n",
       "\n",
       "/* In-cell text */\n",
       "#mols2grid .data:not(.data-img) {\n",
       "    height: 16px;\n",
       "    line-height: 16px;\n",
       "}\n",
       "/* Text truncation */\n",
       "#mols2grid .data {\n",
       "    /* Break text into multiple lines (default for static)... */\n",
       "    word-wrap: normal;\n",
       "\n",
       "    /* ...or truncate it (default for interactive). */\n",
       "    overflow: hidden;\n",
       "    white-space: nowrap;\n",
       "    text-overflow: ellipsis;\n",
       "}\n",
       "\n",
       "\n",
       "/**\n",
       " * Popover\n",
       " * - - -\n",
       " * Note: this is a bootstrap variable which is not namespaced.\n",
       " * To avoid any contamination, we only style it when the\n",
       " * x-placement parameter is set.\n",
       " */\n",
       ".popover[x-placement] {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    background: white;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    font-size: 12px;\n",
       "    padding: 10px;\n",
       "    border-radius: 5px;\n",
       "    box-shadow: 0 0 20px rgba(0,0,0,.15);\n",
       "    user-select: none;\n",
       "}\n",
       ".popover[x-placement] h3 {\n",
       "    margin: 0;\n",
       "}\n",
       ".popover[x-placement] .arrow {\n",
       "    width: 10px;\n",
       "    height: 10px;\n",
       "    background: #fff;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    box-sizing: border-box;\n",
       "    position: absolute;\n",
       "    transform-origin: 5px 5px;\n",
       "    clip-path: polygon(0 0, 100% 0, 100% 100%);\n",
       "}\n",
       ".popover[x-placement=&#x27;left&#x27;] .arrow {\n",
       "    transform: rotate(45deg);\n",
       "    top: 50%;\n",
       "    right: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;right&#x27;] .arrow {\n",
       "    transform: rotate(-135deg);\n",
       "    top: 50%;\n",
       "    left: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;top&#x27;] .arrow {\n",
       "    transform: rotate(135deg);\n",
       "    left: 50%;\n",
       "    bottom: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;bottom&#x27;] .arrow {\n",
       "    transform: rotate(-45deg);\n",
       "    left: 50%;\n",
       "    top: -5px;\n",
       "}\n",
       "            body {\n",
       "    /* Colors */\n",
       "    --m2g-black: rgba(0,0,0,.75);\n",
       "    --m2g-black-soft: rgba(0,0,0,.35);\n",
       "    --m2g-black-10: rgba(0,0,0,.1);\n",
       "    --m2g-bg: #f6f6f6;\n",
       "    --m2g-border: solid 1px rgba(0,0,0,0.2);\n",
       "    --m2g-hl: #555; /* Highlight color */\n",
       "    --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n",
       "    --m2g-blue: #0f62fe;\n",
       "    --m2g-blue-soft: rgba(15,98,254,.2);\n",
       "\n",
       "    /* Icons */\n",
       "    --m2g-icn-triangle: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;rgba(0,0,0,.75)&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-triangle-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;white&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-cb-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;16&quot; height=&quot;16&quot; viewBox=&quot;0 0 16 16&quot; fill=&quot;none&quot; stroke=&quot;white&quot; stroke-width=&quot;2.5&quot; stroke-linecap=&quot;round&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M4 7.65686L7 10.6569L12.6569 5.00001&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    \n",
       "    /* Border radius */\n",
       "    --m2g-br: 3px;\n",
       "    --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n",
       "    --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n",
       "\n",
       "    /* Text */\n",
       "    --m2g-fs: 14px; /* UI font-size */\n",
       "    --m2g-fs-cell: 12px; /* Cell font-size */\n",
       "\n",
       "    /* Transition speeds */\n",
       "    --m2g-trans: 150ms;\n",
       "\n",
       "    /* Layout */\n",
       "    --m2g-h: 40px; /* Form element height */\n",
       "}\n",
       "\n",
       "/* Styling */\n",
       "#mols2grid {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    font-size: var(--m2g-fs);\n",
       "}\n",
       "\n",
       "/* Fixes */\n",
       "#mols2grid *,\n",
       "#mols2grid *::before,\n",
       "#mols2grid *::after {\n",
       "    box-sizing: border-box;\n",
       "    outline: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-functions {\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row {\n",
       "    flex: 0;\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Individual elements don&#x27;t scale */\n",
       "#mols2grid .m2g-functions .m2g-row &gt; * {\n",
       "    flex: 0 0;\n",
       "    margin-right: 10px;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row:last-child &gt; *:last-child {\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Row 1: pagination + gap + sort */\n",
       "#mols2grid .m2g-functions .m2g-row:first-child {\n",
       "    flex: 1; /* Scale */\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-gap {\n",
       "    /* The gap in between will scale, so the pagination\n",
       "    stays on the left, while the rest moves to the right */\n",
       "    flex: 1;\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Pagination\n",
       " */\n",
       "\n",
       "#mols2grid ul.m2g-pagination {\n",
       "    /* Unset defaults */\n",
       "    list-style-type: none;\n",
       "    margin-block-start: 0;\n",
       "    margin-block-end: 0;\n",
       "    margin-inline-start: 0;\n",
       "    margin-inline-end: 0;\n",
       "    padding-inline-start: 0;\n",
       "\n",
       "    /* Custom */\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li {\n",
       "    background: var(--m2g-bg) ;\n",
       "    border: var(--m2g-border);\n",
       "    height: var(--m2g-h);\n",
       "    min-width: calc(var(--m2g-h) + 1px);\n",
       "    position: relative;\n",
       "    user-select: none;\n",
       "    \n",
       "    /* Compensate for double border */\n",
       "    margin-right: -1px;\n",
       "    \n",
       "    /* Center text */\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    min-width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li a {\n",
       "    text-decoration: none;\n",
       "    color: var(--m2g-black);\n",
       "    padding: 0 10px;\n",
       "    width: 100%;\n",
       "    height: var(--m2g-h);\n",
       "    line-height: var(--m2g-h);\n",
       "    text-align: center;\n",
       "    /* Compensate for border so there&#x27;s no gap between click areas  */\n",
       "    margin: 0 -1px;\n",
       "}\n",
       "\n",
       "/* Corner shape */\n",
       "#mols2grid ul.m2g-pagination li:first-child {\n",
       "    border-radius: var(--m2g-br-l);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    border-radius: var(--m2g-br-r);\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid ul.m2g-pagination li:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "    z-index: 1;\n",
       "}\n",
       "\n",
       "/* Active state */\n",
       "#mols2grid ul.m2g-pagination li.active {\n",
       "    background: var(--m2g-hl);\n",
       "    z-index: 1;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li.active a {\n",
       "    cursor: default;\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "/* Disabled sate */\n",
       "#mols2grid ul.m2g-pagination li.disabled a {\n",
       "    cursor: default;\n",
       "    color: rgba(0,0,0,.25);\n",
       "    pointer-events: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Dropdowns\n",
       " */\n",
       "\n",
       "#mols2grid ::placeholder {\n",
       "    color: var(--m2g-black-soft);\n",
       "}\n",
       "#mols2grid .m2g-dropdown {\n",
       "    height: var(--m2g-h);\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "    position: relative;\n",
       "}\n",
       "#mols2grid .m2g-dropdown select {\n",
       "    -webkit-appearance: none;\n",
       "    -moz-appearance: none;\n",
       "    -ms-appearance: none;\n",
       "    appearance: none;\n",
       "    background: transparent;\n",
       "    border: none;\n",
       "    height: 100%;\n",
       "    padding: 0 13px;\n",
       "    min-width: 0;\n",
       "    max-width: 250px;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "/* Icon */\n",
       "#mols2grid .m2g-dropdown .m2g-icon {\n",
       "    width: 30px;\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    pointer-events: none;\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n",
       "    fill: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n",
       "    stroke: var(--m2g-black);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "/* We hide the native select element because\n",
       " * it is limited in styling. Instead, we display\n",
       " * the selected value in a div. */\n",
       "#mols2grid .m2g-dropdown .m2g-display {\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    right: 0;\n",
       "    top: 0;\n",
       "    bottom: 0;\n",
       "    pointer-events: none;\n",
       "    color: var(--m2g-black);\n",
       "    line-height: var(--m2g-h);\n",
       "    padding: 0 25px 0 13px;\n",
       "\n",
       "    /* Truncate dropdown text */\n",
       "    white-space: nowrap;\n",
       "\ttext-overflow: ellipsis;\n",
       "\toverflow: hidden;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Action dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-actions {\n",
       "    width: var(--m2g-h);\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions select {\n",
       "    opacity: 0;\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Sort dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-sort {\n",
       "    flex: 0 0 200px;\n",
       "    width: 200px; /* Needed in addition to flex-basis for small sizes! */\n",
       "    border-radius: var(--m2g-br);\n",
       "    background: var(--m2g-bg);\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Dropdown */\n",
       "#mols2grid .m2g-dropdown.m2g-sort select {\n",
       "    flex: 1 1;\n",
       "    opacity: 0;\n",
       "    /* padding-right: 70px; Space for &quot;Sort:&quot; */\n",
       "    box-sizing: border-box;\n",
       "}\n",
       "\n",
       "/* Sort order */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    flex: 0 0 30px;\n",
       "    height: 100%;\n",
       "    border-left: var(--m2g-border);\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n",
       "    transform: rotate(180deg);\n",
       "    border-left: none;\n",
       "    border-right: var(--m2g-border);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n",
       "    right: 31px;\n",
       "    padding-right: 13px;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n",
       "    content: &#x27;Sort: &#x27;;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n",
       "    background-color: transparent;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Search bar\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-search-wrap {\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: flex-end;\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "}\n",
       "#mols2grid .m2g-searchbar {\n",
       "    width: 170px;\n",
       "    height: var(--m2g-h);\n",
       "    padding: 0 13px;\n",
       "    border: none;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: text;\n",
       "    background: transparent;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-search-wrap:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Option buttons */\n",
       "#mols2grid .m2g-search-options {\n",
       "    font-size: 12px;\n",
       "    display: flex;\n",
       "    height: calc(1.5em + .75rem);\n",
       "    line-height: calc(1.5em + .75rem);\n",
       "    margin-right: 5px;\n",
       "    border-radius: var(--m2g-br);\n",
       "    color: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option {\n",
       "    background: var(--m2g-black-10);\n",
       "    padding: 0 13px;\n",
       "    cursor: default;\n",
       "    user-select: none;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:first-child {\n",
       "    border-radius: 2px 0 0 2px;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:last-child {\n",
       "    border-radius: 0 2px 2px 0;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option.sel {\n",
       "    background: var(--m2g-hl);\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#mols2grid .m2g-list {\n",
       "    display: flex;\n",
       "    flex-wrap: wrap;\n",
       "    align-items: flex-start;\n",
       "    justify-content: flex-start;\n",
       "    padding: 1px; /* Compensate for negative padding on cell */\n",
       "    user-select: none;\n",
       "    margin: 0px;\n",
       "    margin-top: 20px;\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    \n",
       "}\n",
       "\n",
       "/* Cell */\n",
       "#mols2grid .m2g-cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    font-family: var(--font-family);\n",
       "    padding: 10px;\n",
       "    padding-top: max(10px, 20px);\n",
       "    margin: -1px -1px 0 0;\n",
       "    flex: 1 0 130px;\n",
       "    position: relative;\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    cursor: pointer;\n",
       "    color: var(--m2g-black);\n",
       "    overflow: hidden;\n",
       "    box-sizing: border-box;\n",
       "    background-color: white;\n",
       "}\n",
       "#mols2grid .m2g-cell:focus {\n",
       "    z-index: 1;\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Phantom cells to maintain grid structure with less results */\n",
       "#mols2grid .m2g-cell.m2g-phantom {\n",
       "    border: none;\n",
       "    pointer-events: none;\n",
       "    height: 0;\n",
       "    padding: 0;\n",
       "}\n",
       "\n",
       "/* Checkbox &amp; ID */\n",
       "#mols2grid .m2g-cb-wrap {\n",
       "    position: absolute;\n",
       "    top: 3px;\n",
       "    left: 3px;\n",
       "    display: flex;\n",
       "    border-radius: 2px;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    padding: 3px;\n",
       "    padding-right: 0;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n",
       "    display: none;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n",
       "\twidth: 16px;\n",
       "\theight: 16px;\n",
       "\tbox-sizing: border-box;\n",
       "\tbackground: #fff;\n",
       "\tborder: var(--m2g-border);\n",
       "\tborder-radius: 2px;\n",
       "    margin-right: 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n",
       "    border: none;\n",
       "    background-color: var(--m2g-blue);\n",
       "    background-image: var(--m2g-icn-cb-white);\n",
       "}\n",
       "#mols2grid .m2g-tooltip {\n",
       "    /* This is a div spanning full cell size where the\n",
       "    tooltip is rendered around, because you can&#x27;t attach\n",
       "    it to the parent due to list.js limitation. */\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    top: 0;\n",
       "    z-index: -1;\n",
       "    pointer-events: none;\n",
       "    opacity: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell:has(:checked) {\n",
       "    background: #ffd !important; /* Overrides user-set background color */\n",
       "}\n",
       "#mols2grid .data-mols2grid-id-display {\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    line-height: 16px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n",
       "    padding: 0 5px 0 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap .data-name-display {\n",
       "    font-size: var(--m2g-fs);\n",
       "    line-height: 16px;\n",
       "}\n",
       "\n",
       "/* Info + callback button wrap (28px high) */\n",
       "#mols2grid .m2g-cell-actions {\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    display: flex;\n",
       "    flex-direction: row;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    \n",
       "    /* background: yellow; */\n",
       "}\n",
       "\n",
       "/* Info button */\n",
       "#mols2grid .m2g-info {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    border-radius: 2px;\n",
       "    line-height: 28px;\n",
       "    font-size: min(14px, 12px);\n",
       "    font-family: Georgia, serif;\n",
       "    font-style: italic;\n",
       "    padding: 0;\n",
       "    text-align: center;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info {\n",
       "    color: #fff;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n",
       "    content: &#x27;i&#x27;;\n",
       "    width: 18px;\n",
       "    height: 18px;\n",
       "    line-height: 18px;\n",
       "    background: var(--m2g-hl);\n",
       "    position: absolute;\n",
       "    left: 5px;\n",
       "    top: 5px;\n",
       "    border-radius: 9px;\n",
       "}\n",
       "\n",
       "/* Callback button */\n",
       "#mols2grid .m2g-callback {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-callback::after {\n",
       "    content: &#x27;&#x27;;\n",
       "    display: block;\n",
       "    width: 16px;\n",
       "    height: 16px;\n",
       "    margin: 6px;\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: 2px;\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    transform: rotate(-90deg);\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#mols2grid .m2g-cell .data-img {\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell img,\n",
       "#mols2grid .m2g-cell svg {\n",
       "    max-width: 100%;\n",
       "    height: auto;\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell svg &gt; rect:first-child {\n",
       "    /* Remove the SVG background */\n",
       "    fill: transparent !important;\n",
       "}\n",
       "\n",
       "/* Text below image */\n",
       ".m2g-copy-blink {\n",
       "    animation: m2g-blink var(--m2g-trans) 3;\n",
       "}\n",
       "@keyframes m2g-blink {\n",
       "    0% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    49% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    50% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "    100% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* Copyable text */\n",
       ".copy-me {\n",
       "    position: relative;\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Modal popup\n",
       " * - - -\n",
       " * Triggered by make_popup_callback()\n",
       " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#m2g-modal-container {\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    background: var(--m2g-black-10);\n",
       "    position: fixed;\n",
       "    top: 0;\n",
       "    left: 0;\n",
       "    z-index: 1;\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    \n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transition: opacity var(--m2g-trans) linear;\n",
       "}\n",
       "\n",
       "/* Modal */\n",
       "#m2g-modal {\n",
       "    background: #fff;\n",
       "    border-radius: var(--m2g-br);\n",
       "    box-shadow: 0 0 30px var(--m2g-black-10);\n",
       "    padding: 20px;\n",
       "    position: relative;\n",
       "    max-width: calc(100% - 80px);\n",
       "    max-height: calc(100% - 80px);\n",
       "    display: flex;\n",
       "    flex-direction: column;\n",
       "    min-width: 26px;\n",
       "\n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transform: translate(0, 5px);\n",
       "    transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header {\n",
       "    flex: 0 0 26px;\n",
       "    margin-bottom: 10px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 {\n",
       "    margin-bottom: 0;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 + p {\n",
       "    font-size: 15px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-body {\n",
       "    flex: 1;\n",
       "    position: relative;\n",
       "}\n",
       "\n",
       "/* Transition */\n",
       "#m2g-modal-container.show {\n",
       "    opacity: 1;\n",
       "}\n",
       "#m2g-modal-container.show #m2g-modal {\n",
       "    opacity: 1;\n",
       "    transform: translate(0, 0);\n",
       "}\n",
       "\n",
       "/* Header + close btn */\n",
       "#m2g-modal h2 {\n",
       "    line-height: 26px;\n",
       "    padding-right: 40px;\n",
       "    text-transform: capitalize;\n",
       "}\n",
       "#m2g-modal h3 {\n",
       "    \n",
       "}\n",
       "#m2g-modal button.close {\n",
       "    background: transparent;\n",
       "    padding: 0;\n",
       "    color: var(--m2g-black);\n",
       "    font-size: 1.5rem;\n",
       "    width: 40px;\n",
       "    height: 40px;\n",
       "    position: absolute;\n",
       "    top: 13px;\n",
       "    right: 13px;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#m2g-modal .svg-wrap svg {\n",
       "    max-width: 100%;\n",
       "    margin-bottom: 20px;\n",
       "}\n",
       "\n",
       "/* Separator */\n",
       "hr {\n",
       "    width: 100%;\n",
       "    height: 1px;\n",
       "    background: #ddd;\n",
       "    margin: 15px 0;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Hover states\n",
       " */\n",
       "@media (hover:hover) {\n",
       "    /* Pagination */\n",
       "    #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n",
       "        background: #f0f0f0;\n",
       "        z-index: 1;\n",
       "    }\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        /* Keeping the hover border consiistent */\n",
       "        margin-left: 1px;\n",
       "        border-left: none;\n",
       "        min-width: 40px;\n",
       "    }\n",
       "\n",
       "    /* Dropdowns &amp; search */\n",
       "    #mols2grid .m2g-dropdown:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n",
       "        background-color: #f0f0f0;\n",
       "    }\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n",
       "        background: #fff;\n",
       "        border-color: rgba(0,0,0,.3);\n",
       "    }\n",
       "    /* Hocus pocus to have separate hover states for dropdown and arrow */\n",
       "    #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n",
       "        background-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Search options */\n",
       "    #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n",
       "        background: rgba(0,0,0,.15);\n",
       "    }\n",
       "\n",
       "    /* Grid */\n",
       "    /* Note: this is in an ::after pseudo element, so the transparent\n",
       "    hover color plays nice with the cell background color. */\n",
       "    #mols2grid .m2g-cell:hover::after {\n",
       "        content: &#x27;&#x27;;\n",
       "        width: 100%;\n",
       "        height: 100%;\n",
       "        position: absolute;\n",
       "        top: 0;\n",
       "        left: 0;\n",
       "        background-color: rgba(0,0,0,0.05);\n",
       "        pointer-events: none;\n",
       "    }\n",
       "\n",
       "    /* info button */\n",
       "    #mols2grid .m2g-info:hover::before {\n",
       "        content: &#x27;i&#x27;;\n",
       "        color: #fff;\n",
       "        width: 18px;\n",
       "        height: 18px;\n",
       "        line-height: 18px;\n",
       "        background: var(--m2g-hl);\n",
       "        position: absolute;\n",
       "        left: 5px;\n",
       "        top: 5px;\n",
       "        border-radius: 9px;\n",
       "    }\n",
       "    \n",
       "    /* Callback button */\n",
       "    #mols2grid .m2g-callback:hover::after {\n",
       "        background-color: var(--m2g-black);\n",
       "        background-image: var(--m2g-icn-triangle-white);\n",
       "        border-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Copyable text */\n",
       "    .copy-me:hover {\n",
       "        text-decoration: underline;\n",
       "        text-decoration-color: var(--m2g-blue);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Responsive behavior.\n",
       " * - - -\n",
       " * Note: container queries won&#x27;t work in older browsers,\n",
       " * but this is purely aesthetical behavior so that&#x27;s ok.\n",
       " * https://caniuse.com/css-container-queries\n",
       " */\n",
       "\n",
       "/* This sets the msg-list div as reference container */\n",
       "#mols2grid {\n",
       "    container-type: inline-size;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "/* When there&#x27;s not enough space to put everything in one row, we break it into two.\n",
       " * - - -\n",
       " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n",
       " * Buffer required because the button width inside the search depends on the font.\n",
       " */\n",
       "@container (max-width: 870px) {\n",
       "    #mols2grid .m2g-functions {\n",
       "        flex-direction: column-reverse;\n",
       "        gap: 10px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:last-child {\n",
       "        justify-content: flex-end;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n",
       "        margin-right: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + sort on one row,\n",
       " * we reduce the sort drodpwon width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    #mols2grid .m2g-functions .m2g-sort {\n",
       "        width: 80px;\n",
       "        flex-basis: 80px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display {\n",
       "        font-size: 0;\n",
       "        line-height: 0;\n",
       "        padding-right: 0;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n",
       "        content: &#x27;Sort&#x27;;\n",
       "        font-size: var(--m2g-fs);\n",
       "        line-height: var(--m2g-h);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + reduced sort on one row,\n",
       " * we reduce the pagination width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    /* We&#x27;re overriding min-width from different\n",
       "    locations, including responsive rules */\n",
       "    #mols2grid ul.m2g-pagination li,\n",
       "    #mols2grid ul.m2g-pagination li:last-child,\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        min-width: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for searchbar + menu\n",
       " * we scale down the searchbar to fit the container.\n",
       " */\n",
       "@container (max-width: 370px) {\n",
       "    #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n",
       "        flex: 1;\n",
       "    }\n",
       "    #mols2grid .m2g-searchbar {\n",
       "        width: calc(100% - 50px);\n",
       "    }\n",
       "    #mols2grid .m2g-search-options {\n",
       "        width: 50px;\n",
       "    }\n",
       "\n",
       "    /* Collapse options in T/M buttons */\n",
       "    #mols2grid .m2g-search-options .m2g-option {\n",
       "        width: 25px;\n",
       "        text-align: center;\n",
       "        padding: 0;\n",
       "        overflow: hidden;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:first-child::before {\n",
       "        content: &#x27;T\\A&#x27;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:last-child::before {\n",
       "        content: &#x27;S\\A&#x27;\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* When there&#x27;s room for 5 columns, fall back to 4 */\n",
       "@container (min-width: 519px) and (max-width: 779px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 4);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 7-11 columns, fall back to 6 */\n",
       "@container (min-width: 779px) and (max-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 6);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 13+ columns, fall back to 12 */\n",
       "@container (min-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 12);\n",
       "    }\n",
       "}\n",
       "\n",
       "            /* Custom CSS */\n",
       "            \n",
       "        &lt;/style&gt;\n",
       "        &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
       "        &lt;script&gt;\n",
       "    // Set iframe height to fit content.\n",
       "    function fitIframe(iframe) {\n",
       "        // Ignore when there&#x27;s no iframe\n",
       "        if (!iframe) return\n",
       "\n",
       "        // Only fit height when no specific height was given.\n",
       "        if (iframe.getAttribute(&#x27;height&#x27;)) return;\n",
       "\n",
       "        // Initial fit + refit whenever the window width changes.\n",
       "        _fit()\n",
       "        $(window).on(&#x27;resize&#x27;, function() {\n",
       "            if (window.innerWidth != window.prevInnerWidth) {\n",
       "                window.prevInnerWidth = window.innerWidth\n",
       "                _fit();\n",
       "            }\n",
       "        })\n",
       "\n",
       "        // Fit iframe height to content height.\n",
       "        function _fit() {\n",
       "            var height = iframe.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
       "            iframe.style.height = height;\n",
       "        }\n",
       "    }\n",
       "&lt;/script&gt;\n",
       "\n",
       "&lt;!-- prettier-ignore --&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "        \n",
       "        &lt;!-- Custom header --&gt;\n",
       "        \n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/head&gt;\n",
       "    &lt;body class=&quot;m2g-inside-iframe&quot;&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;div id=&quot;mols2grid&quot; class=&quot;grid-default&quot;&gt;\n",
       "            &lt;!-- Pagination &amp; search --&gt;\n",
       "            &lt;div class=&quot;m2g-functions&quot;&gt;\n",
       "                \n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Pagination --&gt;\n",
       "                    &lt;ul class=&quot;m2g-pagination&quot; class=&quot;d-flex&quot;&gt;&lt;/ul&gt;\n",
       "                    &lt;div class=&quot;m2g-gap&quot;&gt;&lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Sort dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-sort&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;mols2grid-id&quot; selected&gt;Index&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-id&quot;&gt;id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-persistent_id&quot;&gt;persistent_id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-smiles&quot;&gt;smiles&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-display_name&quot;&gt;display_name&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchi&quot;&gt;inchi&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchikey&quot;&gt;inchikey&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-sum_formula&quot;&gt;sum_formula&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                            \n",
       "                            &lt;option value=&quot;checkbox&quot;&gt;Selected&lt;/option&gt;\n",
       "                            \n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-order&quot;&gt;&lt;/div&gt;\n",
       "                        &lt;div class=&quot;m2g-display&quot;&gt;\n",
       "                            Index\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Search bar --&gt;\n",
       "                    &lt;div class=&quot;m2g-search-wrap&quot;&gt;\n",
       "                        &lt;input\n",
       "                            type=&quot;text&quot;\n",
       "                            class=&quot;m2g-searchbar form-control&quot;\n",
       "                            placeholder=&quot;Search&quot;\n",
       "                            aria-label=&quot;Search&quot;\n",
       "                            aria-describedby=&quot;basic-addon1&quot;\n",
       "                        /&gt;\n",
       "                        &lt;div class=&quot;m2g-search-options&quot;&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-text sel&quot;&gt;Text&lt;/div&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-smarts&quot;&gt;SMARTS&lt;/div&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Action dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-actions&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            &lt;option hidden&gt;-&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-all&quot;&gt;Select all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-matching&quot;&gt;Select matching&lt;/option&gt;\n",
       "                            &lt;option value=&quot;unselect-all&quot;&gt;Unselect all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;invert&quot;&gt;Invert&lt;/option&gt;\n",
       "                            &lt;option value=&quot;copy&quot;&gt;Copy to clipboard&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-smiles&quot;&gt;Save SMILES&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-csv&quot;&gt;Save CSV&lt;/option&gt;\n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-icon&quot;&gt;\n",
       "                            &lt;svg width=&quot;20&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;\n",
       "                                &lt;path d=&quot;M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z&quot;/&gt;\n",
       "                            &lt;/svg&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "            &lt;/div&gt;\n",
       "\n",
       "            &lt;!-- Grid --&gt;\n",
       "            \n",
       "            &lt;div class=&quot;m2g-list&quot;&gt;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "        &lt;/div&gt;\n",
       "        &lt;script&gt;\n",
       "            // list.js\n",
       "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
       "    listClass: &#x27;m2g-list&#x27;,\n",
       "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-persistent_id&#x27;, &#x27;data-sum_formula&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-img&#x27;, &#x27;data-inchi&#x27;, &#x27;data-display_name&#x27;, &#x27;data-id&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-mols2grid-id-display&#x27;, {attr: &#x27;data-content&#x27;, name: &#x27;m2g-tooltip&#x27;}],\n",
       "    item: &#x27;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 24,\n",
       "    pagination: {\n",
       "        paginationClass: &quot;m2g-pagination&quot;,\n",
       "        item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
       "        innerWindow: 1,\n",
       "        outerWindow: 1,\n",
       "    },\n",
       "});\n",
       "listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
       "listObj.add([{&quot;data-persistent_id&quot;: &quot;4db9b046155dac95bae322edbcae498cd48859d8f4b650cb140971d5e9a2c5ea&quot;, &quot;data-sum_formula&quot;: &quot;C6 O2 H5&quot;, &quot;data-inchikey&quot;: &quot;ZEIYJLBLPXZNBA-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-id&quot;: 12576452, &quot;mols2grid-id&quot;: 0, &quot;data-smiles&quot;: &quot;C=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 0, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;12576452&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4db9b046155dac95bae322edbcae498cd48859d8f4b650cb140971d5e9a2c5ea&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;ZEIYJLBLPXZNBA-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C6 O2 H5&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;31703e16640ffdbbae9b966895c80b4d784154192b52f6c11b103bdbcb3ab04f&quot;, &quot;data-sum_formula&quot;: &quot;C7 O2 H7&quot;, &quot;data-inchikey&quot;: &quot;MRRMJCCJXXFYQL-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;CC=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-id&quot;: 6566647, &quot;mols2grid-id&quot;: 1, &quot;data-smiles&quot;: &quot;CC=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 1, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;6566647&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;31703e16640ffdbbae9b966895c80b4d784154192b52f6c11b103bdbcb3ab04f&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;MRRMJCCJXXFYQL-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C7 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9608e2852d791313391&quot;, &quot;data-sum_formula&quot;: &quot;B2 C6 O2 H5&quot;, &quot;data-inchikey&quot;: &quot;JVRQFUIBPXGEIT-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2,7,9H,8H2/p-1&quot;, &quot;data-display_name&quot;: &quot;B=CC1=C([O-])C(=CB)C1=O&quot;, &quot;data-id&quot;: 5246931, &quot;mols2grid-id&quot;: 2, &quot;data-smiles&quot;: &quot;B=CC1=C([O-])C(=CB)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 2, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;5246931&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9608e2852d791313391&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;B=CC1=C([O-])C(=CB)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;B=CC1=C([O-])C(=CB)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2,7,9H,8H2/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JVRQFUIBPXGEIT-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;B2 C6 O2 H5&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;cd62e640388efbed067ee17f833410540f20c9c6c6aa8579440bd76a65a72a0f&quot;, &quot;data-sum_formula&quot;: &quot;C8 O2 H7&quot;, &quot;data-inchikey&quot;: &quot;UNLISOYFWAFYCD-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-id&quot;: 2465381, &quot;mols2grid-id&quot;: 3, &quot;data-smiles&quot;: &quot;C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 3, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2465381&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;cd62e640388efbed067ee17f833410540f20c9c6c6aa8579440bd76a65a72a0f&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;UNLISOYFWAFYCD-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C8 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b411c41eb308b5b882b&quot;, &quot;data-sum_formula&quot;: &quot;C8 O2 H9&quot;, &quot;data-inchikey&quot;: &quot;JTJNWLAXYJHPOG-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H,4H2,1-2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;CC=C1C(=O)C(CC)=C1[O-]&quot;, &quot;data-id&quot;: 16412721, &quot;mols2grid-id&quot;: 4, &quot;data-smiles&quot;: &quot;CC=C1C(=O)C(CC)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 4, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;16412721&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b411c41eb308b5b882b&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(CC)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(CC)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H,4H2,1-2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JTJNWLAXYJHPOG-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C8 O2 H9&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d0e95d60fbd81fe3f91&quot;, &quot;data-sum_formula&quot;: &quot;C9 O2 H7&quot;, &quot;data-inchikey&quot;: &quot;GOHLBXBLOSYIOT-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-5,10H,1H2,2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-id&quot;: 11987623, &quot;mols2grid-id&quot;: 5, &quot;data-smiles&quot;: &quot;C=C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 5, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;11987623&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d0e95d60fbd81fe3f91&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-5,10H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;GOHLBXBLOSYIOT-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9064ce3ad3c560bbd40&quot;, &quot;data-sum_formula&quot;: &quot;C9 O2 H9&quot;, &quot;data-inchikey&quot;: &quot;NFQOMQHJWKYNKU-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5,10H,1-2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;CC=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-id&quot;: 4736027, &quot;mols2grid-id&quot;: 6, &quot;data-smiles&quot;: &quot;CC=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 6, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4736027&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9064ce3ad3c560bbd40&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5,10H,1-2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;NFQOMQHJWKYNKU-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 O2 H9&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf435aefa8998d39c53293&quot;, &quot;data-sum_formula&quot;: &quot;C11 N O2 H11&quot;, &quot;data-inchikey&quot;: &quot;HWXXMXYZGUFSNO-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7(2)11(9)14/h4-5H,1-3H3&quot;, &quot;data-display_name&quot;: &quot;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&quot;, &quot;data-id&quot;: 23018180, &quot;mols2grid-id&quot;: 7, &quot;data-smiles&quot;: &quot;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 7, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;23018180&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf435aefa8998d39c53293&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7(2)11(9)14/h4-5H,1-3H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;HWXXMXYZGUFSNO-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C11 N O2 H11&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;3f722996a0be6fb3482aed6ee82ca0abb250a66a386e637375f3cee9631fa7d2&quot;, &quot;data-sum_formula&quot;: &quot;C12 O2 H13&quot;, &quot;data-inchikey&quot;: &quot;JAABFKAJJUECJS-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)6-8(3)4/h5-6,13H,1H2,2-4H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&quot;, &quot;data-id&quot;: 6439062, &quot;mols2grid-id&quot;: 8, &quot;data-smiles&quot;: &quot;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 8, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;6439062&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3f722996a0be6fb3482aed6ee82ca0abb250a66a386e637375f3cee9631fa7d2&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)6-8(3)4/h5-6,13H,1H2,2-4H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JAABFKAJJUECJS-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C12 O2 H13&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;e4f215daa5f8fad9880ddcc109451ea586df17c44664994200fba0b2b70e23e8&quot;, &quot;data-sum_formula&quot;: &quot;C10 N2 O2 H14&quot;, &quot;data-inchikey&quot;: &quot;MDKPXRDQPQDBSK-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14)6-12(3)4/h5-6H,1-4H3&quot;, &quot;data-display_name&quot;: &quot;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&quot;, &quot;data-id&quot;: 2968711, &quot;mols2grid-id&quot;: 9, &quot;data-smiles&quot;: &quot;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 9, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2968711&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;e4f215daa5f8fad9880ddcc109451ea586df17c44664994200fba0b2b70e23e8&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14)6-12(3)4/h5-6H,1-4H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;MDKPXRDQPQDBSK-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C10 N2 O2 H14&lt;/span&gt;&quot;}]);\n",
       "\n",
       "\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i])\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i])\n",
       "        }\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &#x27;{&#x27;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &#x27;:&#x27; + JSON.stringify(value) + &#x27;,&#x27;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content\n",
       "        content += &#x27;}&#x27;\n",
       "        return content\n",
       "    }\n",
       "    to_keys() {\n",
       "        var content = []\n",
       "        for (let [key] of this) {\n",
       "            content.push(key)\n",
       "        }\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName, allItems) {\n",
       "        var content = &#x27;&#x27;\n",
       "\n",
       "        if (allItems) {\n",
       "            // Gather all smiles\n",
       "            for (var item of allItems) {\n",
       "                var smiles = item.values()[&#x27;data-SMILES&#x27;]\n",
       "                var id = item.values()[&#x27;mols2grid-id&#x27;]\n",
       "                content += smiles + &#x27; &#x27; + id + &#x27;\\n&#x27;\n",
       "            }\n",
       "        } else {\n",
       "            // Gather selected smiles\n",
       "            for (let [key, value] of this) {\n",
       "                content += value + &#x27; &#x27; + key + &#x27;\\n&#x27;\n",
       "            }\n",
       "        }\n",
       "\n",
       "        var a = document.createElement(&#x27;a&#x27;)\n",
       "        var file = new Blob([content], { type: &#x27;text/plain&#x27; })\n",
       "        a.href = URL.createObjectURL(file)\n",
       "        a.download = fileName\n",
       "        a.click()\n",
       "        a.remove()\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "function add_selection(grid_id, _id, smiles) {\n",
       "    SELECTION.multi_set(_id, smiles);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "function del_selection(grid_id, _id) {\n",
       "    SELECTION.multi_del(_id);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    var kernel_env = &quot;jupyter&quot;;\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    var kernel_env = &quot;colab&quot;;\n",
       "} else {\n",
       "    var kernel_env = null;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sortField = &#x27;mols2grid-id&#x27;\n",
       "var sortOrder = &#x27;asc&#x27;\n",
       "\n",
       "// Sort dropdown\n",
       "$(&#x27;#mols2grid .m2g-sort select&#x27;).change(sort)\n",
       "\n",
       "// Sort order\n",
       "$(&#x27;#mols2grid .m2g-order&#x27;).click(flipSort)\n",
       "\n",
       "function sort(e) {\n",
       "    if (e) {\n",
       "        sortField = e.target.value\n",
       "        var selectedOption = e.target.options[e.target.selectedIndex]\n",
       "        var sortFieldDisplay = selectedOption.text\n",
       "    }\n",
       "\n",
       "    // Sort\n",
       "    if (sortField == &#x27;checkbox&#x27;) {\n",
       "        listObj.sort(&#x27;mols2grid-id&#x27;, {order: sortOrder, sortFunction: checkboxSort})\n",
       "    } else {\n",
       "        listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n",
       "    }\n",
       "\n",
       "    // Update UI.\n",
       "    $(this).parent().find(&#x27;.m2g-display&#x27;).text(sortFieldDisplay)\n",
       "}\n",
       "\n",
       "// prettier-ignore\n",
       "function flipSort() {\n",
       "    $(this).parent().removeClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sortOrder = sortOrder === &#x27;desc&#x27; ? &#x27;asc&#x27; : &#x27;desc&#x27;\n",
       "    $(this).parent().addClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sort()\n",
       "}\n",
       "\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName]\n",
       "    var y = itemB.values()[options.valueName]\n",
       "    if (typeof x === &#x27;number&#x27;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y\n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1\n",
       "        }\n",
       "    } else {\n",
       "        x = x ? x.toLowerCase() : x\n",
       "        y = y ? y.toLowerCase() : y\n",
       "        return x &lt; y ? -1 : x &gt; y ? 1 : 0\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1\n",
       "            } else {\n",
       "                return 0\n",
       "            }\n",
       "        } else {\n",
       "            return -1\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1\n",
       "    } else {\n",
       "        return 0\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.fn.tooltip.Constructor.Default.whiteList.span = [&#x27;style&#x27;]\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(function () {\n",
       "        // Hide previous popovers.\n",
       "        $(&#x27;#mols2grid a.page-link&#x27;).click(function(e) {\n",
       "            $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        });\n",
       "        // Create new popover.\n",
       "        $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;auto&#x27;,\n",
       "            trigger: &#x27;manual&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "// grid interactions (select, click, tooltip, key events)\n",
       "// Check if selection UI is supported.\n",
       "var supportSelection = eval(&#x27;True&#x27;.toLowerCase());\n",
       "\n",
       "listObj.on(&quot;updated&quot;, initInteraction);\n",
       "\n",
       "// (Re)initialiuze all grid interaction every time the grid changes.\n",
       "function initInteraction(list) {\n",
       "    initCellClick()\n",
       "    initToolTip()\n",
       "    initKeyboard()\n",
       "    if (supportSelection) initCheckbox()\n",
       "\n",
       "\n",
       "    // Hide pagination if there is only one page.\n",
       "    if (listObj.matchingItems.length &lt;= listObj.page) {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).hide()\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).show()\n",
       "    }\n",
       "\n",
       "    // Add a bunch of phantom cells.\n",
       "    // These are used as filler to make sure that\n",
       "    // no grid cells need to be resized when there&#x27;s\n",
       "    // not enough results to fill the row.\n",
       "    $(&#x27;#mols2grid .m2g-list&#x27;).append(&#x27;&lt;div class=&quot;m2g-cell m2g-phantom&quot;&gt;&lt;/div&gt;&#x27;.repeat(11));\n",
       "}\n",
       "\n",
       "// Cell click handler.\n",
       "function initCellClick() {\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;click&#x27;).click(function(e) {\n",
       "        if ($(e.target).hasClass(&#x27;m2g-info&#x27;) || $(e.target).is(&#x27;:checkbox&#x27;)) {\n",
       "            // Info button / Checkbox --&gt; do nothing.\n",
       "        } else if ($(e.target).is(&#x27;div&#x27;) &amp;&amp; $(e.target).hasClass(&#x27;data&#x27;)) {\n",
       "            // Data string --&gt; copy text.\n",
       "            copyOnClick(e.target)\n",
       "        } else if ($(e.target).hasClass(&#x27;m2g-callback&#x27;)) {\n",
       "            // Callback button.\n",
       "            onCallbackButtonClick(e.target)\n",
       "        } else {\n",
       "            // Outside checkbox --&gt; toggle the checkbox.\n",
       "            if (supportSelection) {\n",
       "                var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "                chkbox.checked = !chkbox.checked\n",
       "                $(chkbox).trigger(&#x27;change&#x27;)\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Store an element&#x27;s text content in the clipboard.\n",
       "function copyOnClick(target) {\n",
       "    var text = $(target).text()\n",
       "    navigator.clipboard.writeText(text)\n",
       "\n",
       "    // Blink the cell to indicate that the text was copied.\n",
       "    $(target).addClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    setTimeout(function() {\n",
       "        $(target).removeClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    }, 450)\n",
       "}\n",
       "\n",
       "// Keyboard actions.\n",
       "function initKeyboard() {\n",
       "    // Disable scroll when pressing UP/DOWN arrows\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keydown&#x27;).keydown(function(e) {\n",
       "        if (e.which == 38 || e.which == 40) {\n",
       "            e.preventDefault()\n",
       "        }\n",
       "    })\n",
       "\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keyup&#x27;).keyup(function(e) {\n",
       "        var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "        if (e.which == 13) {\n",
       "            // ENTER: toggle\n",
       "            chkbox.checked = !chkbox.checked\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 27 || e.which == 8) {\n",
       "            // ESC/BACKSPACE: unselect\n",
       "            chkbox.checked = false\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 37) {\n",
       "            // LEFT\n",
       "            $(this).prev().focus()\n",
       "        } else if (e.which == 39) {\n",
       "            // RIGHT\n",
       "            $(this).next().focus()\n",
       "        } else if (e.which == 38 || e.which == 40) {\n",
       "            var containerWidth = $(this).parent().outerWidth()\n",
       "            var cellWidth = $(this).outerWidth() + parseInt($(this).css(&#x27;marginLeft&#x27;)) * 2\n",
       "            var columns = Math.round(containerWidth / cellWidth)\n",
       "            var index = $(this).index()\n",
       "            if (e.which == 38) {\n",
       "                // UP\n",
       "                var indexAbove = Math.max(index - columns, 0)\n",
       "                $(this).parent().children().eq(indexAbove).focus()\n",
       "            } else if (e.which == 40) {\n",
       "                // DOWN    \n",
       "                var total = $(this).parent().children().length\n",
       "                var indexBelow = Math.min(index + columns, total)\n",
       "                $(this).parent().children().eq(indexBelow).focus()\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Show tooltip when hovering the info icon.\n",
       "function initToolTip() {\n",
       "    $(&#x27;#mols2grid .m2g-info&#x27;).off(&#x27;mouseenter&#x27;).off(&#x27;mouseleave&#x27;).off(&#x27;click&#x27;).mouseenter(function() {\n",
       "        // Show on enter\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        $(&#x27;body &gt; .popover&#x27;).click(function(e) {\n",
       "            if ($(e.target).hasClass(&#x27;copy-me&#x27;)) {\n",
       "                copyOnClick(e.target)\n",
       "            } else if ($(e.target).is(&#x27;button&#x27;)) {\n",
       "                \n",
       "            }\n",
       "        })\n",
       "    }).mouseleave(function() {\n",
       "        // Hide on leave, unless sticky.\n",
       "        if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    }).click(function() {\n",
       "        // Toggle sticky on click.\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).toggleClass(&#x27;m2g-keep-tooltip&#x27;)\n",
       "\n",
       "        // Hide tooltip when sticky was turned off.\n",
       "        if ($(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        } else if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Update selection on checkbox click.\n",
       "function initCheckbox() {\n",
       "    $(&quot;input:checkbox&quot;).off(&#x27;change&#x27;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.m2g-cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).closest(&quot;.m2g-cell&quot;).children(&quot;.data-smiles&quot;)[0]).text();\n",
       "            add_selection(&quot;default&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;default&quot;, [_id]);\n",
       "        }\n",
       "    });\n",
       "}\n",
       "\n",
       "// Callback button\n",
       "function onCallbackButtonClick(target) {\n",
       "    var data = {}\n",
       "    data[&quot;mols2grid-id&quot;] = parseInt($(target).closest(&quot;.m2g-cell&quot;)\n",
       "                                            .attr(&quot;data-mols2grid-id&quot;));\n",
       "    data[&quot;img&quot;] = $(target).parent().siblings(&quot;.data-img&quot;).eq(0).get(0).innerHTML;\n",
       "    $(target).parent().siblings(&quot;.data&quot;).not(&quot;.data-img&quot;).each(function() {\n",
       "        let name = this.className.split(&quot; &quot;)\n",
       "            .filter(cls =&gt; cls.startsWith(&quot;data-&quot;))[0]\n",
       "            .substring(5);\n",
       "        data[name] = this.innerHTML;\n",
       "    });\n",
       "\n",
       "    \n",
       "    // Call custom js callback.\n",
       "    None\n",
       "    \n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Actions\n",
       " */\n",
       "\n",
       "// Listen to action dropdown.\n",
       "$(&#x27;#mols2grid .m2g-actions select&#x27;).change(function(e) {\n",
       "    var val = e.target.value\n",
       "    switch(val) {\n",
       "        case &#x27;select-all&#x27;:\n",
       "            selectAll()\n",
       "            break\n",
       "        case &#x27;select-matching&#x27;:\n",
       "            selectMatching()\n",
       "            break\n",
       "        case &#x27;unselect-all&#x27;:\n",
       "            unselectAll()\n",
       "            break\n",
       "        case &#x27;invert&#x27;:\n",
       "            invertSelection()\n",
       "            break\n",
       "        case &#x27;copy&#x27;:\n",
       "            copy()\n",
       "            break\n",
       "        case &#x27;save-smiles&#x27;:\n",
       "            saveSmiles()\n",
       "            break\n",
       "        case &#x27;save-csv&#x27;:\n",
       "            saveCSV()\n",
       "            break\n",
       "    }\n",
       "    $(this).val(&#x27;&#x27;) // Reset dropdown\n",
       "})\n",
       "\n",
       "// Check all.\n",
       "function selectAll(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "\n",
       "// Check matching.\n",
       "function selectMatching(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.matchingItems.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "// Uncheck all.\n",
       "function unselectAll(e) {\n",
       "    var _id = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id);\n",
       "};\n",
       "\n",
       "// Invert selection.\n",
       "function invertSelection(e) {\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "        } else {\n",
       "            item.show()\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "            item.hide()\n",
       "        }\n",
       "        if (chkbox.checked) {\n",
       "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "            _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "        } else {\n",
       "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        }\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id_del);\n",
       "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
       "};\n",
       "\n",
       "// Copy to clipboard.\n",
       "function copy(e) {\n",
       "    // navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "    content = _renderCSV(&#x27;\\t&#x27;)\n",
       "    navigator.clipboard.writeText(content)\n",
       "};\n",
       "\n",
       "// Export smiles.\n",
       "function saveSmiles(e) {\n",
       "    var fileName = &quot;selection.smi&quot;\n",
       "    if (SELECTION.size) {\n",
       "        // Download selected smiles\n",
       "        SELECTION.download_smi(fileName);\n",
       "    } else {\n",
       "        // Download all smiles\n",
       "        SELECTION.download_smi(fileName, listObj.items);\n",
       "    }\n",
       "};\n",
       "\n",
       "// Export CSV.\n",
       "function saveCSV(e) {\n",
       "    content = _renderCSV(&#x27;;&#x27;)\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "};\n",
       "\n",
       "// Render CSV for export of clipboard.\n",
       "function _renderCSV(sep) {\n",
       "    // Same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "        .map(elm =&gt; elm.classList[1])\n",
       "        .filter(name =&gt; name !== &quot;data-img&quot;);\n",
       "    // Remove &#x27;data-&#x27; and img\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // CSV content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    listObj.items.forEach(function (item) {\n",
       "        let data = item.values();\n",
       "        let index = data[&quot;mols2grid-id&quot;];\n",
       "        if (SELECTION.has(index) || SELECTION.size === 0) {\n",
       "            content += index;\n",
       "            columns.forEach((key) =&gt; {\n",
       "                content += sep + data[key];\n",
       "            })\n",
       "            content += &quot;\\n&quot;;\n",
       "        }\n",
       "    });\n",
       "    return content\n",
       "}\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;width&quot;: 130, &quot;height&quot;: 90};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // Searchbar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        listObj.items.forEach(function (item) {\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = mol.get_substruct_matches(qmol);\n",
       "                if (results === &quot;\\{\\}&quot;) {\n",
       "                    item.found = false;\n",
       "                } else {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    results = JSON.parse(results);\n",
       "                    \n",
       "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
       "                    results.forEach(function (match) {\n",
       "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
       "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
       "                    });\n",
       "                    \n",
       "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
       "                    smarts_matches[index] = highlights;\n",
       "                    \n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        });\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "// Temporary fix for regex characters being escaped by list.js\n",
       "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
       "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
       "// same pattern and replacement value.\n",
       "// TODO: remove once the issue is fixed in list.js and released\n",
       "String.prototype.replace = (function(_super) {\n",
       "    return function() {\n",
       "        if (\n",
       "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
       "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
       "        ) {\n",
       "            if (this.length === 0) {\n",
       "                return &#x27;&#x27;\n",
       "            }\n",
       "            return this\n",
       "        }\n",
       "        return _super.apply(this, arguments);\n",
       "    };         \n",
       "})(String.prototype.replace);\n",
       "\n",
       "// Switch search type (Text or SMARTS)\n",
       "$(&#x27;#mols2grid .m2g-search-options .m2g-option&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid .m2g-search-options .m2g-option.sel&#x27;).removeClass(&quot;sel&quot;);\n",
       "    $(this).addClass(&quot;sel&quot;);\n",
       "});\n",
       "\n",
       "// Searchbar update event handler\n",
       "$(&#x27;#mols2grid .m2g-searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-mols2grid-id&#x27;, &#x27;data-id&#x27;, &#x27;data-persistent_id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-display_name&#x27;, &#x27;data-inchi&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-sum_formula&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-smiles&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // Generate images for the currently displayed molecules.\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles, index, template_mol) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[index];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "            mol.generate_aligned_coords(template_mol, true);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;130&quot; height=&quot;90&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 130 90&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "\n",
       "// Update images when the list is updated.\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var template_mol;\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "        template_mol = null;\n",
       "    } else {\n",
       "        template_mol = RDKit.get_qmol(query);\n",
       "        template_mol.set_new_coords(true);\n",
       "    }\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-smiles&quot;).first().text();\n",
       "        var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
       "        var svg = draw_mol(smiles, index, template_mol);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "    if (template_mol) {\n",
       "        template_mol.delete();\n",
       "    }\n",
       "});\n",
       "    \n",
       "\n",
       "    // Trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    \n",
       "    // Set iframe height to fit content.\n",
       "    fitIframe(window.frameElement);\n",
       "});\n",
       "        &lt;/script&gt;\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/body&gt;\n",
       "&lt;/html&gt;\n",
       "\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 22,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Visualize results\n",
    "\n",
    "results_table = [c.model_dump() for c in compounds]\n",
    "\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)\n",
    "mols2grid.display(df, smiles_col=\"smiles\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "c6edabbe-4ca8-4bbe-ae78-29721dbbb111",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/markdown": [
       "### Similarity"
      ],
      "text/plain": [
       "<IPython.core.display.Markdown object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/markdown": [
       "We will list molecules similiar to Thiamethoxam (`CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl`)"
      ],
      "text/plain": [
       "<IPython.core.display.Markdown object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x16cbd5af0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Similarity example\n",
    "\n",
    "input_smiles = \"CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl\"\n",
    "\n",
    "display(Markdown(\"### Similarity\"))\n",
    "display(Markdown(f\"We will list molecules similiar to Thiamethoxam (`{input_smiles}`)\"))\n",
    "\n",
    "smiles_mol = Chem.MolFromSmiles(input_smiles)\n",
    "display(smiles_mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "43f95e1d-3371-446c-8a49-d5d4761a582c",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Prepare and run query\n",
    "\n",
    "resp = query_chemistry(api, CompoundsBySimilarity(structure=input_smiles))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "9e2f405a-f194-47ce-b64b-4d2a91da4a20",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>persistent_id</th>\n",
       "      <th>smiles</th>\n",
       "      <th>display_name</th>\n",
       "      <th>inchi</th>\n",
       "      <th>inchikey</th>\n",
       "      <th>sum_formula</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>12576452</td>\n",
       "      <td>4db9b046155dac95bae322edbcae498cd48859d8f4b650...</td>\n",
       "      <td>C=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>C=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3...</td>\n",
       "      <td>ZEIYJLBLPXZNBA-UHFFFAOYSA-M</td>\n",
       "      <td>C6 O2 H5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>6566647</td>\n",
       "      <td>31703e16640ffdbbae9b966895c80b4d784154192b52f6...</td>\n",
       "      <td>CC=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>CC=C1C(=O)C(C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2...</td>\n",
       "      <td>MRRMJCCJXXFYQL-UHFFFAOYSA-M</td>\n",
       "      <td>C7 O2 H7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>5246931</td>\n",
       "      <td>f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9...</td>\n",
       "      <td>B=CC1=C([O-])C(=CB)C1=O</td>\n",
       "      <td>B=CC1=C([O-])C(=CB)C1=O</td>\n",
       "      <td>InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2...</td>\n",
       "      <td>JVRQFUIBPXGEIT-UHFFFAOYSA-M</td>\n",
       "      <td>B2 C6 O2 H5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>2465381</td>\n",
       "      <td>cd62e640388efbed067ee17f833410540f20c9c6c6aa85...</td>\n",
       "      <td>C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9...</td>\n",
       "      <td>UNLISOYFWAFYCD-UHFFFAOYSA-M</td>\n",
       "      <td>C8 O2 H7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>16412721</td>\n",
       "      <td>b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b...</td>\n",
       "      <td>CC=C1C(=O)C(CC)=C1[O-]</td>\n",
       "      <td>CC=C1C(=O)C(CC)=C1[O-]</td>\n",
       "      <td>InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H...</td>\n",
       "      <td>JTJNWLAXYJHPOG-UHFFFAOYSA-M</td>\n",
       "      <td>C8 O2 H9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>11987623</td>\n",
       "      <td>0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d...</td>\n",
       "      <td>C=C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>C=C=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-...</td>\n",
       "      <td>GOHLBXBLOSYIOT-UHFFFAOYSA-M</td>\n",
       "      <td>C9 O2 H7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>4736027</td>\n",
       "      <td>e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9...</td>\n",
       "      <td>CC=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>CC=CC1=C([O-])C(=CC)C1=O</td>\n",
       "      <td>InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3...</td>\n",
       "      <td>NFQOMQHJWKYNKU-UHFFFAOYSA-M</td>\n",
       "      <td>C9 O2 H9</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>23018180</td>\n",
       "      <td>f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf43...</td>\n",
       "      <td>CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O</td>\n",
       "      <td>CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O</td>\n",
       "      <td>InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7...</td>\n",
       "      <td>HWXXMXYZGUFSNO-UHFFFAOYSA-N</td>\n",
       "      <td>C11 N O2 H11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>6439062</td>\n",
       "      <td>3f722996a0be6fb3482aed6ee82ca0abb250a66a386e63...</td>\n",
       "      <td>C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]</td>\n",
       "      <td>C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)...</td>\n",
       "      <td>JAABFKAJJUECJS-UHFFFAOYSA-M</td>\n",
       "      <td>C12 O2 H13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>2968711</td>\n",
       "      <td>e4f215daa5f8fad9880ddcc109451ea586df17c4466499...</td>\n",
       "      <td>CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]</td>\n",
       "      <td>CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14...</td>\n",
       "      <td>MDKPXRDQPQDBSK-UHFFFAOYSA-N</td>\n",
       "      <td>C10 N2 O2 H14</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "         id                                      persistent_id  \\\n",
       "0  12576452  4db9b046155dac95bae322edbcae498cd48859d8f4b650...   \n",
       "1   6566647  31703e16640ffdbbae9b966895c80b4d784154192b52f6...   \n",
       "2   5246931  f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9...   \n",
       "3   2465381  cd62e640388efbed067ee17f833410540f20c9c6c6aa85...   \n",
       "4  16412721  b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b...   \n",
       "5  11987623  0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d...   \n",
       "6   4736027  e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9...   \n",
       "7  23018180  f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf43...   \n",
       "8   6439062  3f722996a0be6fb3482aed6ee82ca0abb250a66a386e63...   \n",
       "9   2968711  e4f215daa5f8fad9880ddcc109451ea586df17c4466499...   \n",
       "\n",
       "                                smiles                         display_name  \\\n",
       "0                 C=C1C(=O)C(C)=C1[O-]                 C=C1C(=O)C(C)=C1[O-]   \n",
       "1                CC=C1C(=O)C(C)=C1[O-]                CC=C1C(=O)C(C)=C1[O-]   \n",
       "2              B=CC1=C([O-])C(=CB)C1=O              B=CC1=C([O-])C(=CB)C1=O   \n",
       "3              C=CC1=C([O-])C(=CC)C1=O              C=CC1=C([O-])C(=CC)C1=O   \n",
       "4               CC=C1C(=O)C(CC)=C1[O-]               CC=C1C(=O)C(CC)=C1[O-]   \n",
       "5            C=C=CC1=C([O-])C(=CC)C1=O            C=C=CC1=C([O-])C(=CC)C1=O   \n",
       "6             CC=CC1=C([O-])C(=CC)C1=O             CC=CC1=C([O-])C(=CC)C1=O   \n",
       "7  CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O  CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O   \n",
       "8     C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]     C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]   \n",
       "9   CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]   CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]   \n",
       "\n",
       "                                               inchi  \\\n",
       "0  InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3...   \n",
       "1  InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2...   \n",
       "2  InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2...   \n",
       "3  InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9...   \n",
       "4  InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H...   \n",
       "5  InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-...   \n",
       "6  InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3...   \n",
       "7  InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7...   \n",
       "8  InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)...   \n",
       "9  InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14...   \n",
       "\n",
       "                      inchikey    sum_formula  \n",
       "0  ZEIYJLBLPXZNBA-UHFFFAOYSA-M       C6 O2 H5  \n",
       "1  MRRMJCCJXXFYQL-UHFFFAOYSA-M       C7 O2 H7  \n",
       "2  JVRQFUIBPXGEIT-UHFFFAOYSA-M    B2 C6 O2 H5  \n",
       "3  UNLISOYFWAFYCD-UHFFFAOYSA-M       C8 O2 H7  \n",
       "4  JTJNWLAXYJHPOG-UHFFFAOYSA-M       C8 O2 H9  \n",
       "5  GOHLBXBLOSYIOT-UHFFFAOYSA-M       C9 O2 H7  \n",
       "6  NFQOMQHJWKYNKU-UHFFFAOYSA-M       C9 O2 H9  \n",
       "7  HWXXMXYZGUFSNO-UHFFFAOYSA-N   C11 N O2 H11  \n",
       "8  JAABFKAJJUECJS-UHFFFAOYSA-M     C12 O2 H13  \n",
       "9  MDKPXRDQPQDBSK-UHFFFAOYSA-N  C10 N2 O2 H14  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "f24d9c6e42a649348226ce7e0b0fcfcc",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<style>\n",
       "    /* Some CSS to integrate with Jupyter more cleanly */\n",
       "    div.output_subarea {\n",
       "        /* Undo an unfortunate max-width parameter\n",
       "        that causes the output area to be too narrow\n",
       "        on smaller screens. */\n",
       "        max-width: none;\n",
       "\n",
       "        /* Align the table with the content */\n",
       "        padding: 0;\n",
       "\n",
       "        /* Let it breathe */\n",
       "        margin-top: 20px;\n",
       "    }\n",
       "</style>\n",
       "\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "    \n",
       "    \n",
       "    allow=\"clipboard-write\"\n",
       "    \n",
       "    \n",
       "    sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n",
       "    \n",
       "    srcdoc=\"\n",
       "\n",
       "\n",
       "\n",
       "&lt;html lang=&quot;en&quot;&gt;\n",
       "    &lt;head&gt;\n",
       "        &lt;meta charset=&quot;UTF-8&quot; /&gt;\n",
       "        &lt;meta http-equiv=&quot;X-UA-Compatible&quot; content=&quot;IE=edge&quot; /&gt;\n",
       "        &lt;meta name=&quot;viewport&quot; content=&quot;width=device-width, initial-scale=1.0&quot; /&gt;\n",
       "        &lt;title&gt;Document!&lt;/title&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;style&gt;\n",
       "            /**\n",
       " * General styling\n",
       " */\n",
       "body {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "}\n",
       "h1,h2,h3,h4 {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "h1 {\n",
       "    font-size: 26px;\n",
       "}\n",
       "h2 {\n",
       "    font-size: 20px;\n",
       "    font-weight: 400;\n",
       "}\n",
       "h3 {\n",
       "\tfont-size: 16px;\n",
       "}\n",
       "p {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "\n",
       "\n",
       "/* Remove body margin inside iframe */\n",
       "body.m2g-inside-iframe {\n",
       "    margin: 0;\n",
       "}\n",
       "\n",
       "/* In-cell text */\n",
       "#mols2grid .data:not(.data-img) {\n",
       "    height: 16px;\n",
       "    line-height: 16px;\n",
       "}\n",
       "/* Text truncation */\n",
       "#mols2grid .data {\n",
       "    /* Break text into multiple lines (default for static)... */\n",
       "    word-wrap: normal;\n",
       "\n",
       "    /* ...or truncate it (default for interactive). */\n",
       "    overflow: hidden;\n",
       "    white-space: nowrap;\n",
       "    text-overflow: ellipsis;\n",
       "}\n",
       "\n",
       "\n",
       "/**\n",
       " * Popover\n",
       " * - - -\n",
       " * Note: this is a bootstrap variable which is not namespaced.\n",
       " * To avoid any contamination, we only style it when the\n",
       " * x-placement parameter is set.\n",
       " */\n",
       ".popover[x-placement] {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    background: white;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    font-size: 12px;\n",
       "    padding: 10px;\n",
       "    border-radius: 5px;\n",
       "    box-shadow: 0 0 20px rgba(0,0,0,.15);\n",
       "    user-select: none;\n",
       "}\n",
       ".popover[x-placement] h3 {\n",
       "    margin: 0;\n",
       "}\n",
       ".popover[x-placement] .arrow {\n",
       "    width: 10px;\n",
       "    height: 10px;\n",
       "    background: #fff;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    box-sizing: border-box;\n",
       "    position: absolute;\n",
       "    transform-origin: 5px 5px;\n",
       "    clip-path: polygon(0 0, 100% 0, 100% 100%);\n",
       "}\n",
       ".popover[x-placement=&#x27;left&#x27;] .arrow {\n",
       "    transform: rotate(45deg);\n",
       "    top: 50%;\n",
       "    right: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;right&#x27;] .arrow {\n",
       "    transform: rotate(-135deg);\n",
       "    top: 50%;\n",
       "    left: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;top&#x27;] .arrow {\n",
       "    transform: rotate(135deg);\n",
       "    left: 50%;\n",
       "    bottom: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;bottom&#x27;] .arrow {\n",
       "    transform: rotate(-45deg);\n",
       "    left: 50%;\n",
       "    top: -5px;\n",
       "}\n",
       "            body {\n",
       "    /* Colors */\n",
       "    --m2g-black: rgba(0,0,0,.75);\n",
       "    --m2g-black-soft: rgba(0,0,0,.35);\n",
       "    --m2g-black-10: rgba(0,0,0,.1);\n",
       "    --m2g-bg: #f6f6f6;\n",
       "    --m2g-border: solid 1px rgba(0,0,0,0.2);\n",
       "    --m2g-hl: #555; /* Highlight color */\n",
       "    --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n",
       "    --m2g-blue: #0f62fe;\n",
       "    --m2g-blue-soft: rgba(15,98,254,.2);\n",
       "\n",
       "    /* Icons */\n",
       "    --m2g-icn-triangle: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;rgba(0,0,0,.75)&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-triangle-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;white&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-cb-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;16&quot; height=&quot;16&quot; viewBox=&quot;0 0 16 16&quot; fill=&quot;none&quot; stroke=&quot;white&quot; stroke-width=&quot;2.5&quot; stroke-linecap=&quot;round&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M4 7.65686L7 10.6569L12.6569 5.00001&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    \n",
       "    /* Border radius */\n",
       "    --m2g-br: 3px;\n",
       "    --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n",
       "    --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n",
       "\n",
       "    /* Text */\n",
       "    --m2g-fs: 14px; /* UI font-size */\n",
       "    --m2g-fs-cell: 12px; /* Cell font-size */\n",
       "\n",
       "    /* Transition speeds */\n",
       "    --m2g-trans: 150ms;\n",
       "\n",
       "    /* Layout */\n",
       "    --m2g-h: 40px; /* Form element height */\n",
       "}\n",
       "\n",
       "/* Styling */\n",
       "#mols2grid {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    font-size: var(--m2g-fs);\n",
       "}\n",
       "\n",
       "/* Fixes */\n",
       "#mols2grid *,\n",
       "#mols2grid *::before,\n",
       "#mols2grid *::after {\n",
       "    box-sizing: border-box;\n",
       "    outline: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-functions {\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row {\n",
       "    flex: 0;\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Individual elements don&#x27;t scale */\n",
       "#mols2grid .m2g-functions .m2g-row &gt; * {\n",
       "    flex: 0 0;\n",
       "    margin-right: 10px;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row:last-child &gt; *:last-child {\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Row 1: pagination + gap + sort */\n",
       "#mols2grid .m2g-functions .m2g-row:first-child {\n",
       "    flex: 1; /* Scale */\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-gap {\n",
       "    /* The gap in between will scale, so the pagination\n",
       "    stays on the left, while the rest moves to the right */\n",
       "    flex: 1;\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Pagination\n",
       " */\n",
       "\n",
       "#mols2grid ul.m2g-pagination {\n",
       "    /* Unset defaults */\n",
       "    list-style-type: none;\n",
       "    margin-block-start: 0;\n",
       "    margin-block-end: 0;\n",
       "    margin-inline-start: 0;\n",
       "    margin-inline-end: 0;\n",
       "    padding-inline-start: 0;\n",
       "\n",
       "    /* Custom */\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li {\n",
       "    background: var(--m2g-bg) ;\n",
       "    border: var(--m2g-border);\n",
       "    height: var(--m2g-h);\n",
       "    min-width: calc(var(--m2g-h) + 1px);\n",
       "    position: relative;\n",
       "    user-select: none;\n",
       "    \n",
       "    /* Compensate for double border */\n",
       "    margin-right: -1px;\n",
       "    \n",
       "    /* Center text */\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    min-width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li a {\n",
       "    text-decoration: none;\n",
       "    color: var(--m2g-black);\n",
       "    padding: 0 10px;\n",
       "    width: 100%;\n",
       "    height: var(--m2g-h);\n",
       "    line-height: var(--m2g-h);\n",
       "    text-align: center;\n",
       "    /* Compensate for border so there&#x27;s no gap between click areas  */\n",
       "    margin: 0 -1px;\n",
       "}\n",
       "\n",
       "/* Corner shape */\n",
       "#mols2grid ul.m2g-pagination li:first-child {\n",
       "    border-radius: var(--m2g-br-l);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    border-radius: var(--m2g-br-r);\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid ul.m2g-pagination li:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "    z-index: 1;\n",
       "}\n",
       "\n",
       "/* Active state */\n",
       "#mols2grid ul.m2g-pagination li.active {\n",
       "    background: var(--m2g-hl);\n",
       "    z-index: 1;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li.active a {\n",
       "    cursor: default;\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "/* Disabled sate */\n",
       "#mols2grid ul.m2g-pagination li.disabled a {\n",
       "    cursor: default;\n",
       "    color: rgba(0,0,0,.25);\n",
       "    pointer-events: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Dropdowns\n",
       " */\n",
       "\n",
       "#mols2grid ::placeholder {\n",
       "    color: var(--m2g-black-soft);\n",
       "}\n",
       "#mols2grid .m2g-dropdown {\n",
       "    height: var(--m2g-h);\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "    position: relative;\n",
       "}\n",
       "#mols2grid .m2g-dropdown select {\n",
       "    -webkit-appearance: none;\n",
       "    -moz-appearance: none;\n",
       "    -ms-appearance: none;\n",
       "    appearance: none;\n",
       "    background: transparent;\n",
       "    border: none;\n",
       "    height: 100%;\n",
       "    padding: 0 13px;\n",
       "    min-width: 0;\n",
       "    max-width: 250px;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "/* Icon */\n",
       "#mols2grid .m2g-dropdown .m2g-icon {\n",
       "    width: 30px;\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    pointer-events: none;\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n",
       "    fill: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n",
       "    stroke: var(--m2g-black);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "/* We hide the native select element because\n",
       " * it is limited in styling. Instead, we display\n",
       " * the selected value in a div. */\n",
       "#mols2grid .m2g-dropdown .m2g-display {\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    right: 0;\n",
       "    top: 0;\n",
       "    bottom: 0;\n",
       "    pointer-events: none;\n",
       "    color: var(--m2g-black);\n",
       "    line-height: var(--m2g-h);\n",
       "    padding: 0 25px 0 13px;\n",
       "\n",
       "    /* Truncate dropdown text */\n",
       "    white-space: nowrap;\n",
       "\ttext-overflow: ellipsis;\n",
       "\toverflow: hidden;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Action dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-actions {\n",
       "    width: var(--m2g-h);\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions select {\n",
       "    opacity: 0;\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Sort dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-sort {\n",
       "    flex: 0 0 200px;\n",
       "    width: 200px; /* Needed in addition to flex-basis for small sizes! */\n",
       "    border-radius: var(--m2g-br);\n",
       "    background: var(--m2g-bg);\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Dropdown */\n",
       "#mols2grid .m2g-dropdown.m2g-sort select {\n",
       "    flex: 1 1;\n",
       "    opacity: 0;\n",
       "    /* padding-right: 70px; Space for &quot;Sort:&quot; */\n",
       "    box-sizing: border-box;\n",
       "}\n",
       "\n",
       "/* Sort order */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    flex: 0 0 30px;\n",
       "    height: 100%;\n",
       "    border-left: var(--m2g-border);\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n",
       "    transform: rotate(180deg);\n",
       "    border-left: none;\n",
       "    border-right: var(--m2g-border);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n",
       "    right: 31px;\n",
       "    padding-right: 13px;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n",
       "    content: &#x27;Sort: &#x27;;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n",
       "    background-color: transparent;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Search bar\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-search-wrap {\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: flex-end;\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "}\n",
       "#mols2grid .m2g-searchbar {\n",
       "    width: 170px;\n",
       "    height: var(--m2g-h);\n",
       "    padding: 0 13px;\n",
       "    border: none;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: text;\n",
       "    background: transparent;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-search-wrap:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Option buttons */\n",
       "#mols2grid .m2g-search-options {\n",
       "    font-size: 12px;\n",
       "    display: flex;\n",
       "    height: calc(1.5em + .75rem);\n",
       "    line-height: calc(1.5em + .75rem);\n",
       "    margin-right: 5px;\n",
       "    border-radius: var(--m2g-br);\n",
       "    color: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option {\n",
       "    background: var(--m2g-black-10);\n",
       "    padding: 0 13px;\n",
       "    cursor: default;\n",
       "    user-select: none;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:first-child {\n",
       "    border-radius: 2px 0 0 2px;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:last-child {\n",
       "    border-radius: 0 2px 2px 0;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option.sel {\n",
       "    background: var(--m2g-hl);\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#mols2grid .m2g-list {\n",
       "    display: flex;\n",
       "    flex-wrap: wrap;\n",
       "    align-items: flex-start;\n",
       "    justify-content: flex-start;\n",
       "    padding: 1px; /* Compensate for negative padding on cell */\n",
       "    user-select: none;\n",
       "    margin: 0px;\n",
       "    margin-top: 20px;\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    \n",
       "}\n",
       "\n",
       "/* Cell */\n",
       "#mols2grid .m2g-cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    font-family: var(--font-family);\n",
       "    padding: 10px;\n",
       "    padding-top: max(10px, 20px);\n",
       "    margin: -1px -1px 0 0;\n",
       "    flex: 1 0 130px;\n",
       "    position: relative;\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    cursor: pointer;\n",
       "    color: var(--m2g-black);\n",
       "    overflow: hidden;\n",
       "    box-sizing: border-box;\n",
       "    background-color: white;\n",
       "}\n",
       "#mols2grid .m2g-cell:focus {\n",
       "    z-index: 1;\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Phantom cells to maintain grid structure with less results */\n",
       "#mols2grid .m2g-cell.m2g-phantom {\n",
       "    border: none;\n",
       "    pointer-events: none;\n",
       "    height: 0;\n",
       "    padding: 0;\n",
       "}\n",
       "\n",
       "/* Checkbox &amp; ID */\n",
       "#mols2grid .m2g-cb-wrap {\n",
       "    position: absolute;\n",
       "    top: 3px;\n",
       "    left: 3px;\n",
       "    display: flex;\n",
       "    border-radius: 2px;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    padding: 3px;\n",
       "    padding-right: 0;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n",
       "    display: none;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n",
       "\twidth: 16px;\n",
       "\theight: 16px;\n",
       "\tbox-sizing: border-box;\n",
       "\tbackground: #fff;\n",
       "\tborder: var(--m2g-border);\n",
       "\tborder-radius: 2px;\n",
       "    margin-right: 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n",
       "    border: none;\n",
       "    background-color: var(--m2g-blue);\n",
       "    background-image: var(--m2g-icn-cb-white);\n",
       "}\n",
       "#mols2grid .m2g-tooltip {\n",
       "    /* This is a div spanning full cell size where the\n",
       "    tooltip is rendered around, because you can&#x27;t attach\n",
       "    it to the parent due to list.js limitation. */\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    top: 0;\n",
       "    z-index: -1;\n",
       "    pointer-events: none;\n",
       "    opacity: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell:has(:checked) {\n",
       "    background: #ffd !important; /* Overrides user-set background color */\n",
       "}\n",
       "#mols2grid .data-mols2grid-id-display {\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    line-height: 16px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n",
       "    padding: 0 5px 0 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap .data-name-display {\n",
       "    font-size: var(--m2g-fs);\n",
       "    line-height: 16px;\n",
       "}\n",
       "\n",
       "/* Info + callback button wrap (28px high) */\n",
       "#mols2grid .m2g-cell-actions {\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    display: flex;\n",
       "    flex-direction: row;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    \n",
       "    /* background: yellow; */\n",
       "}\n",
       "\n",
       "/* Info button */\n",
       "#mols2grid .m2g-info {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    border-radius: 2px;\n",
       "    line-height: 28px;\n",
       "    font-size: min(14px, 12px);\n",
       "    font-family: Georgia, serif;\n",
       "    font-style: italic;\n",
       "    padding: 0;\n",
       "    text-align: center;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info {\n",
       "    color: #fff;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n",
       "    content: &#x27;i&#x27;;\n",
       "    width: 18px;\n",
       "    height: 18px;\n",
       "    line-height: 18px;\n",
       "    background: var(--m2g-hl);\n",
       "    position: absolute;\n",
       "    left: 5px;\n",
       "    top: 5px;\n",
       "    border-radius: 9px;\n",
       "}\n",
       "\n",
       "/* Callback button */\n",
       "#mols2grid .m2g-callback {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-callback::after {\n",
       "    content: &#x27;&#x27;;\n",
       "    display: block;\n",
       "    width: 16px;\n",
       "    height: 16px;\n",
       "    margin: 6px;\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: 2px;\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    transform: rotate(-90deg);\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#mols2grid .m2g-cell .data-img {\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell img,\n",
       "#mols2grid .m2g-cell svg {\n",
       "    max-width: 100%;\n",
       "    height: auto;\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell svg &gt; rect:first-child {\n",
       "    /* Remove the SVG background */\n",
       "    fill: transparent !important;\n",
       "}\n",
       "\n",
       "/* Text below image */\n",
       ".m2g-copy-blink {\n",
       "    animation: m2g-blink var(--m2g-trans) 3;\n",
       "}\n",
       "@keyframes m2g-blink {\n",
       "    0% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    49% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    50% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "    100% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* Copyable text */\n",
       ".copy-me {\n",
       "    position: relative;\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Modal popup\n",
       " * - - -\n",
       " * Triggered by make_popup_callback()\n",
       " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#m2g-modal-container {\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    background: var(--m2g-black-10);\n",
       "    position: fixed;\n",
       "    top: 0;\n",
       "    left: 0;\n",
       "    z-index: 1;\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    \n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transition: opacity var(--m2g-trans) linear;\n",
       "}\n",
       "\n",
       "/* Modal */\n",
       "#m2g-modal {\n",
       "    background: #fff;\n",
       "    border-radius: var(--m2g-br);\n",
       "    box-shadow: 0 0 30px var(--m2g-black-10);\n",
       "    padding: 20px;\n",
       "    position: relative;\n",
       "    max-width: calc(100% - 80px);\n",
       "    max-height: calc(100% - 80px);\n",
       "    display: flex;\n",
       "    flex-direction: column;\n",
       "    min-width: 26px;\n",
       "\n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transform: translate(0, 5px);\n",
       "    transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header {\n",
       "    flex: 0 0 26px;\n",
       "    margin-bottom: 10px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 {\n",
       "    margin-bottom: 0;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 + p {\n",
       "    font-size: 15px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-body {\n",
       "    flex: 1;\n",
       "    position: relative;\n",
       "}\n",
       "\n",
       "/* Transition */\n",
       "#m2g-modal-container.show {\n",
       "    opacity: 1;\n",
       "}\n",
       "#m2g-modal-container.show #m2g-modal {\n",
       "    opacity: 1;\n",
       "    transform: translate(0, 0);\n",
       "}\n",
       "\n",
       "/* Header + close btn */\n",
       "#m2g-modal h2 {\n",
       "    line-height: 26px;\n",
       "    padding-right: 40px;\n",
       "    text-transform: capitalize;\n",
       "}\n",
       "#m2g-modal h3 {\n",
       "    \n",
       "}\n",
       "#m2g-modal button.close {\n",
       "    background: transparent;\n",
       "    padding: 0;\n",
       "    color: var(--m2g-black);\n",
       "    font-size: 1.5rem;\n",
       "    width: 40px;\n",
       "    height: 40px;\n",
       "    position: absolute;\n",
       "    top: 13px;\n",
       "    right: 13px;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#m2g-modal .svg-wrap svg {\n",
       "    max-width: 100%;\n",
       "    margin-bottom: 20px;\n",
       "}\n",
       "\n",
       "/* Separator */\n",
       "hr {\n",
       "    width: 100%;\n",
       "    height: 1px;\n",
       "    background: #ddd;\n",
       "    margin: 15px 0;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Hover states\n",
       " */\n",
       "@media (hover:hover) {\n",
       "    /* Pagination */\n",
       "    #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n",
       "        background: #f0f0f0;\n",
       "        z-index: 1;\n",
       "    }\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        /* Keeping the hover border consiistent */\n",
       "        margin-left: 1px;\n",
       "        border-left: none;\n",
       "        min-width: 40px;\n",
       "    }\n",
       "\n",
       "    /* Dropdowns &amp; search */\n",
       "    #mols2grid .m2g-dropdown:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n",
       "        background-color: #f0f0f0;\n",
       "    }\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n",
       "        background: #fff;\n",
       "        border-color: rgba(0,0,0,.3);\n",
       "    }\n",
       "    /* Hocus pocus to have separate hover states for dropdown and arrow */\n",
       "    #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n",
       "        background-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Search options */\n",
       "    #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n",
       "        background: rgba(0,0,0,.15);\n",
       "    }\n",
       "\n",
       "    /* Grid */\n",
       "    /* Note: this is in an ::after pseudo element, so the transparent\n",
       "    hover color plays nice with the cell background color. */\n",
       "    #mols2grid .m2g-cell:hover::after {\n",
       "        content: &#x27;&#x27;;\n",
       "        width: 100%;\n",
       "        height: 100%;\n",
       "        position: absolute;\n",
       "        top: 0;\n",
       "        left: 0;\n",
       "        background-color: rgba(0,0,0,0.05);\n",
       "        pointer-events: none;\n",
       "    }\n",
       "\n",
       "    /* info button */\n",
       "    #mols2grid .m2g-info:hover::before {\n",
       "        content: &#x27;i&#x27;;\n",
       "        color: #fff;\n",
       "        width: 18px;\n",
       "        height: 18px;\n",
       "        line-height: 18px;\n",
       "        background: var(--m2g-hl);\n",
       "        position: absolute;\n",
       "        left: 5px;\n",
       "        top: 5px;\n",
       "        border-radius: 9px;\n",
       "    }\n",
       "    \n",
       "    /* Callback button */\n",
       "    #mols2grid .m2g-callback:hover::after {\n",
       "        background-color: var(--m2g-black);\n",
       "        background-image: var(--m2g-icn-triangle-white);\n",
       "        border-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Copyable text */\n",
       "    .copy-me:hover {\n",
       "        text-decoration: underline;\n",
       "        text-decoration-color: var(--m2g-blue);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Responsive behavior.\n",
       " * - - -\n",
       " * Note: container queries won&#x27;t work in older browsers,\n",
       " * but this is purely aesthetical behavior so that&#x27;s ok.\n",
       " * https://caniuse.com/css-container-queries\n",
       " */\n",
       "\n",
       "/* This sets the msg-list div as reference container */\n",
       "#mols2grid {\n",
       "    container-type: inline-size;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "/* When there&#x27;s not enough space to put everything in one row, we break it into two.\n",
       " * - - -\n",
       " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n",
       " * Buffer required because the button width inside the search depends on the font.\n",
       " */\n",
       "@container (max-width: 870px) {\n",
       "    #mols2grid .m2g-functions {\n",
       "        flex-direction: column-reverse;\n",
       "        gap: 10px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:last-child {\n",
       "        justify-content: flex-end;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n",
       "        margin-right: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + sort on one row,\n",
       " * we reduce the sort drodpwon width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    #mols2grid .m2g-functions .m2g-sort {\n",
       "        width: 80px;\n",
       "        flex-basis: 80px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display {\n",
       "        font-size: 0;\n",
       "        line-height: 0;\n",
       "        padding-right: 0;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n",
       "        content: &#x27;Sort&#x27;;\n",
       "        font-size: var(--m2g-fs);\n",
       "        line-height: var(--m2g-h);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + reduced sort on one row,\n",
       " * we reduce the pagination width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    /* We&#x27;re overriding min-width from different\n",
       "    locations, including responsive rules */\n",
       "    #mols2grid ul.m2g-pagination li,\n",
       "    #mols2grid ul.m2g-pagination li:last-child,\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        min-width: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for searchbar + menu\n",
       " * we scale down the searchbar to fit the container.\n",
       " */\n",
       "@container (max-width: 370px) {\n",
       "    #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n",
       "        flex: 1;\n",
       "    }\n",
       "    #mols2grid .m2g-searchbar {\n",
       "        width: calc(100% - 50px);\n",
       "    }\n",
       "    #mols2grid .m2g-search-options {\n",
       "        width: 50px;\n",
       "    }\n",
       "\n",
       "    /* Collapse options in T/M buttons */\n",
       "    #mols2grid .m2g-search-options .m2g-option {\n",
       "        width: 25px;\n",
       "        text-align: center;\n",
       "        padding: 0;\n",
       "        overflow: hidden;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:first-child::before {\n",
       "        content: &#x27;T\\A&#x27;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:last-child::before {\n",
       "        content: &#x27;S\\A&#x27;\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* When there&#x27;s room for 5 columns, fall back to 4 */\n",
       "@container (min-width: 519px) and (max-width: 779px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 4);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 7-11 columns, fall back to 6 */\n",
       "@container (min-width: 779px) and (max-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 6);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 13+ columns, fall back to 12 */\n",
       "@container (min-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 12);\n",
       "    }\n",
       "}\n",
       "\n",
       "            /* Custom CSS */\n",
       "            \n",
       "        &lt;/style&gt;\n",
       "        &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
       "        &lt;script&gt;\n",
       "    // Set iframe height to fit content.\n",
       "    function fitIframe(iframe) {\n",
       "        // Ignore when there&#x27;s no iframe\n",
       "        if (!iframe) return\n",
       "\n",
       "        // Only fit height when no specific height was given.\n",
       "        if (iframe.getAttribute(&#x27;height&#x27;)) return;\n",
       "\n",
       "        // Initial fit + refit whenever the window width changes.\n",
       "        _fit()\n",
       "        $(window).on(&#x27;resize&#x27;, function() {\n",
       "            if (window.innerWidth != window.prevInnerWidth) {\n",
       "                window.prevInnerWidth = window.innerWidth\n",
       "                _fit();\n",
       "            }\n",
       "        })\n",
       "\n",
       "        // Fit iframe height to content height.\n",
       "        function _fit() {\n",
       "            var height = iframe.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
       "            iframe.style.height = height;\n",
       "        }\n",
       "    }\n",
       "&lt;/script&gt;\n",
       "\n",
       "&lt;!-- prettier-ignore --&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "        \n",
       "        &lt;!-- Custom header --&gt;\n",
       "        \n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/head&gt;\n",
       "    &lt;body class=&quot;m2g-inside-iframe&quot;&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;div id=&quot;mols2grid&quot; class=&quot;grid-default&quot;&gt;\n",
       "            &lt;!-- Pagination &amp; search --&gt;\n",
       "            &lt;div class=&quot;m2g-functions&quot;&gt;\n",
       "                \n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Pagination --&gt;\n",
       "                    &lt;ul class=&quot;m2g-pagination&quot; class=&quot;d-flex&quot;&gt;&lt;/ul&gt;\n",
       "                    &lt;div class=&quot;m2g-gap&quot;&gt;&lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Sort dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-sort&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;mols2grid-id&quot; selected&gt;Index&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-id&quot;&gt;id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-persistent_id&quot;&gt;persistent_id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-smiles&quot;&gt;smiles&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-display_name&quot;&gt;display_name&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchi&quot;&gt;inchi&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchikey&quot;&gt;inchikey&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-sum_formula&quot;&gt;sum_formula&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                            \n",
       "                            &lt;option value=&quot;checkbox&quot;&gt;Selected&lt;/option&gt;\n",
       "                            \n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-order&quot;&gt;&lt;/div&gt;\n",
       "                        &lt;div class=&quot;m2g-display&quot;&gt;\n",
       "                            Index\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Search bar --&gt;\n",
       "                    &lt;div class=&quot;m2g-search-wrap&quot;&gt;\n",
       "                        &lt;input\n",
       "                            type=&quot;text&quot;\n",
       "                            class=&quot;m2g-searchbar form-control&quot;\n",
       "                            placeholder=&quot;Search&quot;\n",
       "                            aria-label=&quot;Search&quot;\n",
       "                            aria-describedby=&quot;basic-addon1&quot;\n",
       "                        /&gt;\n",
       "                        &lt;div class=&quot;m2g-search-options&quot;&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-text sel&quot;&gt;Text&lt;/div&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-smarts&quot;&gt;SMARTS&lt;/div&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Action dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-actions&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            &lt;option hidden&gt;-&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-all&quot;&gt;Select all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-matching&quot;&gt;Select matching&lt;/option&gt;\n",
       "                            &lt;option value=&quot;unselect-all&quot;&gt;Unselect all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;invert&quot;&gt;Invert&lt;/option&gt;\n",
       "                            &lt;option value=&quot;copy&quot;&gt;Copy to clipboard&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-smiles&quot;&gt;Save SMILES&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-csv&quot;&gt;Save CSV&lt;/option&gt;\n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-icon&quot;&gt;\n",
       "                            &lt;svg width=&quot;20&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;\n",
       "                                &lt;path d=&quot;M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z&quot;/&gt;\n",
       "                            &lt;/svg&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "            &lt;/div&gt;\n",
       "\n",
       "            &lt;!-- Grid --&gt;\n",
       "            \n",
       "            &lt;div class=&quot;m2g-list&quot;&gt;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "        &lt;/div&gt;\n",
       "        &lt;script&gt;\n",
       "            // list.js\n",
       "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
       "    listClass: &#x27;m2g-list&#x27;,\n",
       "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-persistent_id&#x27;, &#x27;data-sum_formula&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-img&#x27;, &#x27;data-inchi&#x27;, &#x27;data-display_name&#x27;, &#x27;data-id&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-mols2grid-id-display&#x27;, {attr: &#x27;data-content&#x27;, name: &#x27;m2g-tooltip&#x27;}],\n",
       "    item: &#x27;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 24,\n",
       "    pagination: {\n",
       "        paginationClass: &quot;m2g-pagination&quot;,\n",
       "        item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
       "        innerWindow: 1,\n",
       "        outerWindow: 1,\n",
       "    },\n",
       "});\n",
       "listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
       "listObj.add([{&quot;data-persistent_id&quot;: &quot;4db9b046155dac95bae322edbcae498cd48859d8f4b650cb140971d5e9a2c5ea&quot;, &quot;data-sum_formula&quot;: &quot;C6 O2 H5&quot;, &quot;data-inchikey&quot;: &quot;ZEIYJLBLPXZNBA-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-id&quot;: 12576452, &quot;mols2grid-id&quot;: 0, &quot;data-smiles&quot;: &quot;C=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 0, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;12576452&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4db9b046155dac95bae322edbcae498cd48859d8f4b650cb140971d5e9a2c5ea&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;ZEIYJLBLPXZNBA-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C6 O2 H5&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;31703e16640ffdbbae9b966895c80b4d784154192b52f6c11b103bdbcb3ab04f&quot;, &quot;data-sum_formula&quot;: &quot;C7 O2 H7&quot;, &quot;data-inchikey&quot;: &quot;MRRMJCCJXXFYQL-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1&quot;, &quot;data-display_name&quot;: 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&lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;UNLISOYFWAFYCD-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C8 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b411c41eb308b5b882b&quot;, &quot;data-sum_formula&quot;: &quot;C8 O2 H9&quot;, &quot;data-inchikey&quot;: &quot;JTJNWLAXYJHPOG-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H,4H2,1-2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;CC=C1C(=O)C(CC)=C1[O-]&quot;, &quot;data-id&quot;: 16412721, &quot;mols2grid-id&quot;: 4, &quot;data-smiles&quot;: &quot;CC=C1C(=O)C(CC)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 4, &quot;m2g-tooltip&quot;: 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class=\\&quot;copy-me\\&quot;&gt;C=C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-5,10H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;GOHLBXBLOSYIOT-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9064ce3ad3c560bbd40&quot;, &quot;data-sum_formula&quot;: &quot;C9 O2 H9&quot;, &quot;data-inchikey&quot;: &quot;NFQOMQHJWKYNKU-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5,10H,1-2H3/p-1&quot;, 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class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5,10H,1-2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;NFQOMQHJWKYNKU-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 O2 H9&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf435aefa8998d39c53293&quot;, &quot;data-sum_formula&quot;: &quot;C11 N O2 H11&quot;, &quot;data-inchikey&quot;: &quot;HWXXMXYZGUFSNO-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7(2)11(9)14/h4-5H,1-3H3&quot;, &quot;data-display_name&quot;: &quot;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&quot;, &quot;data-id&quot;: 23018180, &quot;mols2grid-id&quot;: 7, &quot;data-smiles&quot;: &quot;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 7, 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H11&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;3f722996a0be6fb3482aed6ee82ca0abb250a66a386e637375f3cee9631fa7d2&quot;, &quot;data-sum_formula&quot;: &quot;C12 O2 H13&quot;, &quot;data-inchikey&quot;: &quot;JAABFKAJJUECJS-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)6-8(3)4/h5-6,13H,1H2,2-4H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&quot;, &quot;data-id&quot;: 6439062, &quot;mols2grid-id&quot;: 8, &quot;data-smiles&quot;: &quot;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 8, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;6439062&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3f722996a0be6fb3482aed6ee82ca0abb250a66a386e637375f3cee9631fa7d2&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)6-8(3)4/h5-6,13H,1H2,2-4H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JAABFKAJJUECJS-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C12 O2 H13&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;e4f215daa5f8fad9880ddcc109451ea586df17c44664994200fba0b2b70e23e8&quot;, &quot;data-sum_formula&quot;: &quot;C10 N2 O2 H14&quot;, &quot;data-inchikey&quot;: &quot;MDKPXRDQPQDBSK-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14)6-12(3)4/h5-6H,1-4H3&quot;, &quot;data-display_name&quot;: &quot;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&quot;, &quot;data-id&quot;: 2968711, &quot;mols2grid-id&quot;: 9, &quot;data-smiles&quot;: &quot;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 9, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2968711&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;e4f215daa5f8fad9880ddcc109451ea586df17c44664994200fba0b2b70e23e8&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14)6-12(3)4/h5-6H,1-4H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;MDKPXRDQPQDBSK-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C10 N2 O2 H14&lt;/span&gt;&quot;}]);\n",
       "\n",
       "\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i])\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i])\n",
       "        }\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &#x27;{&#x27;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &#x27;:&#x27; + JSON.stringify(value) + &#x27;,&#x27;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content\n",
       "        content += &#x27;}&#x27;\n",
       "        return content\n",
       "    }\n",
       "    to_keys() {\n",
       "        var content = []\n",
       "        for (let [key] of this) {\n",
       "            content.push(key)\n",
       "        }\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName, allItems) {\n",
       "        var content = &#x27;&#x27;\n",
       "\n",
       "        if (allItems) {\n",
       "            // Gather all smiles\n",
       "            for (var item of allItems) {\n",
       "                var smiles = item.values()[&#x27;data-SMILES&#x27;]\n",
       "                var id = item.values()[&#x27;mols2grid-id&#x27;]\n",
       "                content += smiles + &#x27; &#x27; + id + &#x27;\\n&#x27;\n",
       "            }\n",
       "        } else {\n",
       "            // Gather selected smiles\n",
       "            for (let [key, value] of this) {\n",
       "                content += value + &#x27; &#x27; + key + &#x27;\\n&#x27;\n",
       "            }\n",
       "        }\n",
       "\n",
       "        var a = document.createElement(&#x27;a&#x27;)\n",
       "        var file = new Blob([content], { type: &#x27;text/plain&#x27; })\n",
       "        a.href = URL.createObjectURL(file)\n",
       "        a.download = fileName\n",
       "        a.click()\n",
       "        a.remove()\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "function add_selection(grid_id, _id, smiles) {\n",
       "    SELECTION.multi_set(_id, smiles);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "function del_selection(grid_id, _id) {\n",
       "    SELECTION.multi_del(_id);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    var kernel_env = &quot;jupyter&quot;;\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    var kernel_env = &quot;colab&quot;;\n",
       "} else {\n",
       "    var kernel_env = null;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sortField = &#x27;mols2grid-id&#x27;\n",
       "var sortOrder = &#x27;asc&#x27;\n",
       "\n",
       "// Sort dropdown\n",
       "$(&#x27;#mols2grid .m2g-sort select&#x27;).change(sort)\n",
       "\n",
       "// Sort order\n",
       "$(&#x27;#mols2grid .m2g-order&#x27;).click(flipSort)\n",
       "\n",
       "function sort(e) {\n",
       "    if (e) {\n",
       "        sortField = e.target.value\n",
       "        var selectedOption = e.target.options[e.target.selectedIndex]\n",
       "        var sortFieldDisplay = selectedOption.text\n",
       "    }\n",
       "\n",
       "    // Sort\n",
       "    if (sortField == &#x27;checkbox&#x27;) {\n",
       "        listObj.sort(&#x27;mols2grid-id&#x27;, {order: sortOrder, sortFunction: checkboxSort})\n",
       "    } else {\n",
       "        listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n",
       "    }\n",
       "\n",
       "    // Update UI.\n",
       "    $(this).parent().find(&#x27;.m2g-display&#x27;).text(sortFieldDisplay)\n",
       "}\n",
       "\n",
       "// prettier-ignore\n",
       "function flipSort() {\n",
       "    $(this).parent().removeClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sortOrder = sortOrder === &#x27;desc&#x27; ? &#x27;asc&#x27; : &#x27;desc&#x27;\n",
       "    $(this).parent().addClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sort()\n",
       "}\n",
       "\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName]\n",
       "    var y = itemB.values()[options.valueName]\n",
       "    if (typeof x === &#x27;number&#x27;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y\n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1\n",
       "        }\n",
       "    } else {\n",
       "        x = x ? x.toLowerCase() : x\n",
       "        y = y ? y.toLowerCase() : y\n",
       "        return x &lt; y ? -1 : x &gt; y ? 1 : 0\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1\n",
       "            } else {\n",
       "                return 0\n",
       "            }\n",
       "        } else {\n",
       "            return -1\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1\n",
       "    } else {\n",
       "        return 0\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.fn.tooltip.Constructor.Default.whiteList.span = [&#x27;style&#x27;]\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(function () {\n",
       "        // Hide previous popovers.\n",
       "        $(&#x27;#mols2grid a.page-link&#x27;).click(function(e) {\n",
       "            $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        });\n",
       "        // Create new popover.\n",
       "        $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;auto&#x27;,\n",
       "            trigger: &#x27;manual&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "// grid interactions (select, click, tooltip, key events)\n",
       "// Check if selection UI is supported.\n",
       "var supportSelection = eval(&#x27;True&#x27;.toLowerCase());\n",
       "\n",
       "listObj.on(&quot;updated&quot;, initInteraction);\n",
       "\n",
       "// (Re)initialiuze all grid interaction every time the grid changes.\n",
       "function initInteraction(list) {\n",
       "    initCellClick()\n",
       "    initToolTip()\n",
       "    initKeyboard()\n",
       "    if (supportSelection) initCheckbox()\n",
       "\n",
       "\n",
       "    // Hide pagination if there is only one page.\n",
       "    if (listObj.matchingItems.length &lt;= listObj.page) {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).hide()\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).show()\n",
       "    }\n",
       "\n",
       "    // Add a bunch of phantom cells.\n",
       "    // These are used as filler to make sure that\n",
       "    // no grid cells need to be resized when there&#x27;s\n",
       "    // not enough results to fill the row.\n",
       "    $(&#x27;#mols2grid .m2g-list&#x27;).append(&#x27;&lt;div class=&quot;m2g-cell m2g-phantom&quot;&gt;&lt;/div&gt;&#x27;.repeat(11));\n",
       "}\n",
       "\n",
       "// Cell click handler.\n",
       "function initCellClick() {\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;click&#x27;).click(function(e) {\n",
       "        if ($(e.target).hasClass(&#x27;m2g-info&#x27;) || $(e.target).is(&#x27;:checkbox&#x27;)) {\n",
       "            // Info button / Checkbox --&gt; do nothing.\n",
       "        } else if ($(e.target).is(&#x27;div&#x27;) &amp;&amp; $(e.target).hasClass(&#x27;data&#x27;)) {\n",
       "            // Data string --&gt; copy text.\n",
       "            copyOnClick(e.target)\n",
       "        } else if ($(e.target).hasClass(&#x27;m2g-callback&#x27;)) {\n",
       "            // Callback button.\n",
       "            onCallbackButtonClick(e.target)\n",
       "        } else {\n",
       "            // Outside checkbox --&gt; toggle the checkbox.\n",
       "            if (supportSelection) {\n",
       "                var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "                chkbox.checked = !chkbox.checked\n",
       "                $(chkbox).trigger(&#x27;change&#x27;)\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Store an element&#x27;s text content in the clipboard.\n",
       "function copyOnClick(target) {\n",
       "    var text = $(target).text()\n",
       "    navigator.clipboard.writeText(text)\n",
       "\n",
       "    // Blink the cell to indicate that the text was copied.\n",
       "    $(target).addClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    setTimeout(function() {\n",
       "        $(target).removeClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    }, 450)\n",
       "}\n",
       "\n",
       "// Keyboard actions.\n",
       "function initKeyboard() {\n",
       "    // Disable scroll when pressing UP/DOWN arrows\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keydown&#x27;).keydown(function(e) {\n",
       "        if (e.which == 38 || e.which == 40) {\n",
       "            e.preventDefault()\n",
       "        }\n",
       "    })\n",
       "\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keyup&#x27;).keyup(function(e) {\n",
       "        var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "        if (e.which == 13) {\n",
       "            // ENTER: toggle\n",
       "            chkbox.checked = !chkbox.checked\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 27 || e.which == 8) {\n",
       "            // ESC/BACKSPACE: unselect\n",
       "            chkbox.checked = false\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 37) {\n",
       "            // LEFT\n",
       "            $(this).prev().focus()\n",
       "        } else if (e.which == 39) {\n",
       "            // RIGHT\n",
       "            $(this).next().focus()\n",
       "        } else if (e.which == 38 || e.which == 40) {\n",
       "            var containerWidth = $(this).parent().outerWidth()\n",
       "            var cellWidth = $(this).outerWidth() + parseInt($(this).css(&#x27;marginLeft&#x27;)) * 2\n",
       "            var columns = Math.round(containerWidth / cellWidth)\n",
       "            var index = $(this).index()\n",
       "            if (e.which == 38) {\n",
       "                // UP\n",
       "                var indexAbove = Math.max(index - columns, 0)\n",
       "                $(this).parent().children().eq(indexAbove).focus()\n",
       "            } else if (e.which == 40) {\n",
       "                // DOWN    \n",
       "                var total = $(this).parent().children().length\n",
       "                var indexBelow = Math.min(index + columns, total)\n",
       "                $(this).parent().children().eq(indexBelow).focus()\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Show tooltip when hovering the info icon.\n",
       "function initToolTip() {\n",
       "    $(&#x27;#mols2grid .m2g-info&#x27;).off(&#x27;mouseenter&#x27;).off(&#x27;mouseleave&#x27;).off(&#x27;click&#x27;).mouseenter(function() {\n",
       "        // Show on enter\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        $(&#x27;body &gt; .popover&#x27;).click(function(e) {\n",
       "            if ($(e.target).hasClass(&#x27;copy-me&#x27;)) {\n",
       "                copyOnClick(e.target)\n",
       "            } else if ($(e.target).is(&#x27;button&#x27;)) {\n",
       "                \n",
       "            }\n",
       "        })\n",
       "    }).mouseleave(function() {\n",
       "        // Hide on leave, unless sticky.\n",
       "        if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    }).click(function() {\n",
       "        // Toggle sticky on click.\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).toggleClass(&#x27;m2g-keep-tooltip&#x27;)\n",
       "\n",
       "        // Hide tooltip when sticky was turned off.\n",
       "        if ($(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        } else if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Update selection on checkbox click.\n",
       "function initCheckbox() {\n",
       "    $(&quot;input:checkbox&quot;).off(&#x27;change&#x27;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.m2g-cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).closest(&quot;.m2g-cell&quot;).children(&quot;.data-smiles&quot;)[0]).text();\n",
       "            add_selection(&quot;default&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;default&quot;, [_id]);\n",
       "        }\n",
       "    });\n",
       "}\n",
       "\n",
       "// Callback button\n",
       "function onCallbackButtonClick(target) {\n",
       "    var data = {}\n",
       "    data[&quot;mols2grid-id&quot;] = parseInt($(target).closest(&quot;.m2g-cell&quot;)\n",
       "                                            .attr(&quot;data-mols2grid-id&quot;));\n",
       "    data[&quot;img&quot;] = $(target).parent().siblings(&quot;.data-img&quot;).eq(0).get(0).innerHTML;\n",
       "    $(target).parent().siblings(&quot;.data&quot;).not(&quot;.data-img&quot;).each(function() {\n",
       "        let name = this.className.split(&quot; &quot;)\n",
       "            .filter(cls =&gt; cls.startsWith(&quot;data-&quot;))[0]\n",
       "            .substring(5);\n",
       "        data[name] = this.innerHTML;\n",
       "    });\n",
       "\n",
       "    \n",
       "    // Call custom js callback.\n",
       "    None\n",
       "    \n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Actions\n",
       " */\n",
       "\n",
       "// Listen to action dropdown.\n",
       "$(&#x27;#mols2grid .m2g-actions select&#x27;).change(function(e) {\n",
       "    var val = e.target.value\n",
       "    switch(val) {\n",
       "        case &#x27;select-all&#x27;:\n",
       "            selectAll()\n",
       "            break\n",
       "        case &#x27;select-matching&#x27;:\n",
       "            selectMatching()\n",
       "            break\n",
       "        case &#x27;unselect-all&#x27;:\n",
       "            unselectAll()\n",
       "            break\n",
       "        case &#x27;invert&#x27;:\n",
       "            invertSelection()\n",
       "            break\n",
       "        case &#x27;copy&#x27;:\n",
       "            copy()\n",
       "            break\n",
       "        case &#x27;save-smiles&#x27;:\n",
       "            saveSmiles()\n",
       "            break\n",
       "        case &#x27;save-csv&#x27;:\n",
       "            saveCSV()\n",
       "            break\n",
       "    }\n",
       "    $(this).val(&#x27;&#x27;) // Reset dropdown\n",
       "})\n",
       "\n",
       "// Check all.\n",
       "function selectAll(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "\n",
       "// Check matching.\n",
       "function selectMatching(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.matchingItems.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "// Uncheck all.\n",
       "function unselectAll(e) {\n",
       "    var _id = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id);\n",
       "};\n",
       "\n",
       "// Invert selection.\n",
       "function invertSelection(e) {\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "        } else {\n",
       "            item.show()\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "            item.hide()\n",
       "        }\n",
       "        if (chkbox.checked) {\n",
       "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "            _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "        } else {\n",
       "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        }\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id_del);\n",
       "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
       "};\n",
       "\n",
       "// Copy to clipboard.\n",
       "function copy(e) {\n",
       "    // navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "    content = _renderCSV(&#x27;\\t&#x27;)\n",
       "    navigator.clipboard.writeText(content)\n",
       "};\n",
       "\n",
       "// Export smiles.\n",
       "function saveSmiles(e) {\n",
       "    var fileName = &quot;selection.smi&quot;\n",
       "    if (SELECTION.size) {\n",
       "        // Download selected smiles\n",
       "        SELECTION.download_smi(fileName);\n",
       "    } else {\n",
       "        // Download all smiles\n",
       "        SELECTION.download_smi(fileName, listObj.items);\n",
       "    }\n",
       "};\n",
       "\n",
       "// Export CSV.\n",
       "function saveCSV(e) {\n",
       "    content = _renderCSV(&#x27;;&#x27;)\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "};\n",
       "\n",
       "// Render CSV for export of clipboard.\n",
       "function _renderCSV(sep) {\n",
       "    // Same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "        .map(elm =&gt; elm.classList[1])\n",
       "        .filter(name =&gt; name !== &quot;data-img&quot;);\n",
       "    // Remove &#x27;data-&#x27; and img\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // CSV content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    listObj.items.forEach(function (item) {\n",
       "        let data = item.values();\n",
       "        let index = data[&quot;mols2grid-id&quot;];\n",
       "        if (SELECTION.has(index) || SELECTION.size === 0) {\n",
       "            content += index;\n",
       "            columns.forEach((key) =&gt; {\n",
       "                content += sep + data[key];\n",
       "            })\n",
       "            content += &quot;\\n&quot;;\n",
       "        }\n",
       "    });\n",
       "    return content\n",
       "}\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;width&quot;: 130, &quot;height&quot;: 90};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // Searchbar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        listObj.items.forEach(function (item) {\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = mol.get_substruct_matches(qmol);\n",
       "                if (results === &quot;\\{\\}&quot;) {\n",
       "                    item.found = false;\n",
       "                } else {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    results = JSON.parse(results);\n",
       "                    \n",
       "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
       "                    results.forEach(function (match) {\n",
       "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
       "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
       "                    });\n",
       "                    \n",
       "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
       "                    smarts_matches[index] = highlights;\n",
       "                    \n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        });\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "// Temporary fix for regex characters being escaped by list.js\n",
       "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
       "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
       "// same pattern and replacement value.\n",
       "// TODO: remove once the issue is fixed in list.js and released\n",
       "String.prototype.replace = (function(_super) {\n",
       "    return function() {\n",
       "        if (\n",
       "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
       "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
       "        ) {\n",
       "            if (this.length === 0) {\n",
       "                return &#x27;&#x27;\n",
       "            }\n",
       "            return this\n",
       "        }\n",
       "        return _super.apply(this, arguments);\n",
       "    };         \n",
       "})(String.prototype.replace);\n",
       "\n",
       "// Switch search type (Text or SMARTS)\n",
       "$(&#x27;#mols2grid .m2g-search-options .m2g-option&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid .m2g-search-options .m2g-option.sel&#x27;).removeClass(&quot;sel&quot;);\n",
       "    $(this).addClass(&quot;sel&quot;);\n",
       "});\n",
       "\n",
       "// Searchbar update event handler\n",
       "$(&#x27;#mols2grid .m2g-searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-mols2grid-id&#x27;, &#x27;data-id&#x27;, &#x27;data-persistent_id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-display_name&#x27;, &#x27;data-inchi&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-sum_formula&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-smiles&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // Generate images for the currently displayed molecules.\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles, index, template_mol) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[index];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "            mol.generate_aligned_coords(template_mol, true);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;130&quot; height=&quot;90&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 130 90&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "\n",
       "// Update images when the list is updated.\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var template_mol;\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "        template_mol = null;\n",
       "    } else {\n",
       "        template_mol = RDKit.get_qmol(query);\n",
       "        template_mol.set_new_coords(true);\n",
       "    }\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-smiles&quot;).first().text();\n",
       "        var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
       "        var svg = draw_mol(smiles, index, template_mol);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "    if (template_mol) {\n",
       "        template_mol.delete();\n",
       "    }\n",
       "});\n",
       "    \n",
       "\n",
       "    // Trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    \n",
       "    // Set iframe height to fit content.\n",
       "    fitIframe(window.frameElement);\n",
       "});\n",
       "        &lt;/script&gt;\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/body&gt;\n",
       "&lt;/html&gt;\n",
       "\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Visualize results\n",
    "\n",
    "results_table = [c.model_dump() for c in compounds]\n",
    "\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)\n",
    "mols2grid.display(df, smiles_col=\"smiles\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "49dff30b",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/markdown": [
       "### SMARTS"
      ],
      "text/plain": [
       "<IPython.core.display.Markdown object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/markdown": [
       "We will list compounds that are described by SMARTS `[#6]-[#16X3](-[#6]`"
      ],
      "text/plain": [
       "<IPython.core.display.Markdown object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# SMARTS example\n",
    "\n",
    "input_smarts = \"[#6]-[#16X3](-[#6]\"\n",
    "\n",
    "display(Markdown(\"### SMARTS\"))\n",
    "display(\n",
    "    Markdown(f\"We will list compounds that are described by SMARTS `{input_smarts}`\")\n",
    ")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "a5debde5",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Prepare and run query\n",
    "\n",
    "resp = query_chemistry(api, CompoundsBySmarts(structure=input_smiles))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "3860f33b",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>persistent_id</th>\n",
       "      <th>smiles</th>\n",
       "      <th>display_name</th>\n",
       "      <th>inchi</th>\n",
       "      <th>inchikey</th>\n",
       "      <th>sum_formula</th>\n",
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       "  </thead>\n",
       "  <tbody>\n",
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       "      <td>C8 O2 H9</td>\n",
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       "      <td>23018180</td>\n",
       "      <td>f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf43...</td>\n",
       "      <td>CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O</td>\n",
       "      <td>CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O</td>\n",
       "      <td>InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7...</td>\n",
       "      <td>HWXXMXYZGUFSNO-UHFFFAOYSA-N</td>\n",
       "      <td>C11 N O2 H11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>6439062</td>\n",
       "      <td>3f722996a0be6fb3482aed6ee82ca0abb250a66a386e63...</td>\n",
       "      <td>C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]</td>\n",
       "      <td>C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)...</td>\n",
       "      <td>JAABFKAJJUECJS-UHFFFAOYSA-M</td>\n",
       "      <td>C12 O2 H13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>2968711</td>\n",
       "      <td>e4f215daa5f8fad9880ddcc109451ea586df17c4466499...</td>\n",
       "      <td>CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]</td>\n",
       "      <td>CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]</td>\n",
       "      <td>InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14...</td>\n",
       "      <td>MDKPXRDQPQDBSK-UHFFFAOYSA-N</td>\n",
       "      <td>C10 N2 O2 H14</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "         id                                      persistent_id  \\\n",
       "0  12576452  4db9b046155dac95bae322edbcae498cd48859d8f4b650...   \n",
       "1   6566647  31703e16640ffdbbae9b966895c80b4d784154192b52f6...   \n",
       "2   5246931  f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9...   \n",
       "3   2465381  cd62e640388efbed067ee17f833410540f20c9c6c6aa85...   \n",
       "4  16412721  b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b...   \n",
       "5  11987623  0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d...   \n",
       "6   4736027  e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9...   \n",
       "7  23018180  f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf43...   \n",
       "8   6439062  3f722996a0be6fb3482aed6ee82ca0abb250a66a386e63...   \n",
       "9   2968711  e4f215daa5f8fad9880ddcc109451ea586df17c4466499...   \n",
       "\n",
       "                                smiles                         display_name  \\\n",
       "0                 C=C1C(=O)C(C)=C1[O-]                 C=C1C(=O)C(C)=C1[O-]   \n",
       "1                CC=C1C(=O)C(C)=C1[O-]                CC=C1C(=O)C(C)=C1[O-]   \n",
       "2              B=CC1=C([O-])C(=CB)C1=O              B=CC1=C([O-])C(=CB)C1=O   \n",
       "3              C=CC1=C([O-])C(=CC)C1=O              C=CC1=C([O-])C(=CC)C1=O   \n",
       "4               CC=C1C(=O)C(CC)=C1[O-]               CC=C1C(=O)C(CC)=C1[O-]   \n",
       "5            C=C=CC1=C([O-])C(=CC)C1=O            C=C=CC1=C([O-])C(=CC)C1=O   \n",
       "6             CC=CC1=C([O-])C(=CC)C1=O             CC=CC1=C([O-])C(=CC)C1=O   \n",
       "7  CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O  CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O   \n",
       "8     C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]     C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]   \n",
       "9   CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]   CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]   \n",
       "\n",
       "                                               inchi  \\\n",
       "0  InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3...   \n",
       "1  InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2...   \n",
       "2  InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2...   \n",
       "3  InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9...   \n",
       "4  InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H...   \n",
       "5  InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-...   \n",
       "6  InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3...   \n",
       "7  InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7...   \n",
       "8  InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)...   \n",
       "9  InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14...   \n",
       "\n",
       "                      inchikey    sum_formula  \n",
       "0  ZEIYJLBLPXZNBA-UHFFFAOYSA-M       C6 O2 H5  \n",
       "1  MRRMJCCJXXFYQL-UHFFFAOYSA-M       C7 O2 H7  \n",
       "2  JVRQFUIBPXGEIT-UHFFFAOYSA-M    B2 C6 O2 H5  \n",
       "3  UNLISOYFWAFYCD-UHFFFAOYSA-M       C8 O2 H7  \n",
       "4  JTJNWLAXYJHPOG-UHFFFAOYSA-M       C8 O2 H9  \n",
       "5  GOHLBXBLOSYIOT-UHFFFAOYSA-M       C9 O2 H7  \n",
       "6  NFQOMQHJWKYNKU-UHFFFAOYSA-M       C9 O2 H9  \n",
       "7  HWXXMXYZGUFSNO-UHFFFAOYSA-N   C11 N O2 H11  \n",
       "8  JAABFKAJJUECJS-UHFFFAOYSA-M     C12 O2 H13  \n",
       "9  MDKPXRDQPQDBSK-UHFFFAOYSA-N  C10 N2 O2 H14  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "23cf753e7e9f458382a2dbb33c90e7b6",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<style>\n",
       "    /* Some CSS to integrate with Jupyter more cleanly */\n",
       "    div.output_subarea {\n",
       "        /* Undo an unfortunate max-width parameter\n",
       "        that causes the output area to be too narrow\n",
       "        on smaller screens. */\n",
       "        max-width: none;\n",
       "\n",
       "        /* Align the table with the content */\n",
       "        padding: 0;\n",
       "\n",
       "        /* Let it breathe */\n",
       "        margin-top: 20px;\n",
       "    }\n",
       "</style>\n",
       "\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "    \n",
       "    \n",
       "    allow=\"clipboard-write\"\n",
       "    \n",
       "    \n",
       "    sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n",
       "    \n",
       "    srcdoc=\"\n",
       "\n",
       "\n",
       "\n",
       "&lt;html lang=&quot;en&quot;&gt;\n",
       "    &lt;head&gt;\n",
       "        &lt;meta charset=&quot;UTF-8&quot; /&gt;\n",
       "        &lt;meta http-equiv=&quot;X-UA-Compatible&quot; content=&quot;IE=edge&quot; /&gt;\n",
       "        &lt;meta name=&quot;viewport&quot; content=&quot;width=device-width, initial-scale=1.0&quot; /&gt;\n",
       "        &lt;title&gt;Document!&lt;/title&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;style&gt;\n",
       "            /**\n",
       " * General styling\n",
       " */\n",
       "body {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "}\n",
       "h1,h2,h3,h4 {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "h1 {\n",
       "    font-size: 26px;\n",
       "}\n",
       "h2 {\n",
       "    font-size: 20px;\n",
       "    font-weight: 400;\n",
       "}\n",
       "h3 {\n",
       "\tfont-size: 16px;\n",
       "}\n",
       "p {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "\n",
       "\n",
       "/* Remove body margin inside iframe */\n",
       "body.m2g-inside-iframe {\n",
       "    margin: 0;\n",
       "}\n",
       "\n",
       "/* In-cell text */\n",
       "#mols2grid .data:not(.data-img) {\n",
       "    height: 16px;\n",
       "    line-height: 16px;\n",
       "}\n",
       "/* Text truncation */\n",
       "#mols2grid .data {\n",
       "    /* Break text into multiple lines (default for static)... */\n",
       "    word-wrap: normal;\n",
       "\n",
       "    /* ...or truncate it (default for interactive). */\n",
       "    overflow: hidden;\n",
       "    white-space: nowrap;\n",
       "    text-overflow: ellipsis;\n",
       "}\n",
       "\n",
       "\n",
       "/**\n",
       " * Popover\n",
       " * - - -\n",
       " * Note: this is a bootstrap variable which is not namespaced.\n",
       " * To avoid any contamination, we only style it when the\n",
       " * x-placement parameter is set.\n",
       " */\n",
       ".popover[x-placement] {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    background: white;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    font-size: 12px;\n",
       "    padding: 10px;\n",
       "    border-radius: 5px;\n",
       "    box-shadow: 0 0 20px rgba(0,0,0,.15);\n",
       "    user-select: none;\n",
       "}\n",
       ".popover[x-placement] h3 {\n",
       "    margin: 0;\n",
       "}\n",
       ".popover[x-placement] .arrow {\n",
       "    width: 10px;\n",
       "    height: 10px;\n",
       "    background: #fff;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    box-sizing: border-box;\n",
       "    position: absolute;\n",
       "    transform-origin: 5px 5px;\n",
       "    clip-path: polygon(0 0, 100% 0, 100% 100%);\n",
       "}\n",
       ".popover[x-placement=&#x27;left&#x27;] .arrow {\n",
       "    transform: rotate(45deg);\n",
       "    top: 50%;\n",
       "    right: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;right&#x27;] .arrow {\n",
       "    transform: rotate(-135deg);\n",
       "    top: 50%;\n",
       "    left: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;top&#x27;] .arrow {\n",
       "    transform: rotate(135deg);\n",
       "    left: 50%;\n",
       "    bottom: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;bottom&#x27;] .arrow {\n",
       "    transform: rotate(-45deg);\n",
       "    left: 50%;\n",
       "    top: -5px;\n",
       "}\n",
       "            body {\n",
       "    /* Colors */\n",
       "    --m2g-black: rgba(0,0,0,.75);\n",
       "    --m2g-black-soft: rgba(0,0,0,.35);\n",
       "    --m2g-black-10: rgba(0,0,0,.1);\n",
       "    --m2g-bg: #f6f6f6;\n",
       "    --m2g-border: solid 1px rgba(0,0,0,0.2);\n",
       "    --m2g-hl: #555; /* Highlight color */\n",
       "    --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n",
       "    --m2g-blue: #0f62fe;\n",
       "    --m2g-blue-soft: rgba(15,98,254,.2);\n",
       "\n",
       "    /* Icons */\n",
       "    --m2g-icn-triangle: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;rgba(0,0,0,.75)&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-triangle-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;white&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-cb-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;16&quot; height=&quot;16&quot; viewBox=&quot;0 0 16 16&quot; fill=&quot;none&quot; stroke=&quot;white&quot; stroke-width=&quot;2.5&quot; stroke-linecap=&quot;round&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M4 7.65686L7 10.6569L12.6569 5.00001&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    \n",
       "    /* Border radius */\n",
       "    --m2g-br: 3px;\n",
       "    --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n",
       "    --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n",
       "\n",
       "    /* Text */\n",
       "    --m2g-fs: 14px; /* UI font-size */\n",
       "    --m2g-fs-cell: 12px; /* Cell font-size */\n",
       "\n",
       "    /* Transition speeds */\n",
       "    --m2g-trans: 150ms;\n",
       "\n",
       "    /* Layout */\n",
       "    --m2g-h: 40px; /* Form element height */\n",
       "}\n",
       "\n",
       "/* Styling */\n",
       "#mols2grid {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    font-size: var(--m2g-fs);\n",
       "}\n",
       "\n",
       "/* Fixes */\n",
       "#mols2grid *,\n",
       "#mols2grid *::before,\n",
       "#mols2grid *::after {\n",
       "    box-sizing: border-box;\n",
       "    outline: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-functions {\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row {\n",
       "    flex: 0;\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Individual elements don&#x27;t scale */\n",
       "#mols2grid .m2g-functions .m2g-row &gt; * {\n",
       "    flex: 0 0;\n",
       "    margin-right: 10px;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row:last-child &gt; *:last-child {\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Row 1: pagination + gap + sort */\n",
       "#mols2grid .m2g-functions .m2g-row:first-child {\n",
       "    flex: 1; /* Scale */\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-gap {\n",
       "    /* The gap in between will scale, so the pagination\n",
       "    stays on the left, while the rest moves to the right */\n",
       "    flex: 1;\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Pagination\n",
       " */\n",
       "\n",
       "#mols2grid ul.m2g-pagination {\n",
       "    /* Unset defaults */\n",
       "    list-style-type: none;\n",
       "    margin-block-start: 0;\n",
       "    margin-block-end: 0;\n",
       "    margin-inline-start: 0;\n",
       "    margin-inline-end: 0;\n",
       "    padding-inline-start: 0;\n",
       "\n",
       "    /* Custom */\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li {\n",
       "    background: var(--m2g-bg) ;\n",
       "    border: var(--m2g-border);\n",
       "    height: var(--m2g-h);\n",
       "    min-width: calc(var(--m2g-h) + 1px);\n",
       "    position: relative;\n",
       "    user-select: none;\n",
       "    \n",
       "    /* Compensate for double border */\n",
       "    margin-right: -1px;\n",
       "    \n",
       "    /* Center text */\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    min-width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li a {\n",
       "    text-decoration: none;\n",
       "    color: var(--m2g-black);\n",
       "    padding: 0 10px;\n",
       "    width: 100%;\n",
       "    height: var(--m2g-h);\n",
       "    line-height: var(--m2g-h);\n",
       "    text-align: center;\n",
       "    /* Compensate for border so there&#x27;s no gap between click areas  */\n",
       "    margin: 0 -1px;\n",
       "}\n",
       "\n",
       "/* Corner shape */\n",
       "#mols2grid ul.m2g-pagination li:first-child {\n",
       "    border-radius: var(--m2g-br-l);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    border-radius: var(--m2g-br-r);\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid ul.m2g-pagination li:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "    z-index: 1;\n",
       "}\n",
       "\n",
       "/* Active state */\n",
       "#mols2grid ul.m2g-pagination li.active {\n",
       "    background: var(--m2g-hl);\n",
       "    z-index: 1;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li.active a {\n",
       "    cursor: default;\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "/* Disabled sate */\n",
       "#mols2grid ul.m2g-pagination li.disabled a {\n",
       "    cursor: default;\n",
       "    color: rgba(0,0,0,.25);\n",
       "    pointer-events: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Dropdowns\n",
       " */\n",
       "\n",
       "#mols2grid ::placeholder {\n",
       "    color: var(--m2g-black-soft);\n",
       "}\n",
       "#mols2grid .m2g-dropdown {\n",
       "    height: var(--m2g-h);\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "    position: relative;\n",
       "}\n",
       "#mols2grid .m2g-dropdown select {\n",
       "    -webkit-appearance: none;\n",
       "    -moz-appearance: none;\n",
       "    -ms-appearance: none;\n",
       "    appearance: none;\n",
       "    background: transparent;\n",
       "    border: none;\n",
       "    height: 100%;\n",
       "    padding: 0 13px;\n",
       "    min-width: 0;\n",
       "    max-width: 250px;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "/* Icon */\n",
       "#mols2grid .m2g-dropdown .m2g-icon {\n",
       "    width: 30px;\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    pointer-events: none;\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n",
       "    fill: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n",
       "    stroke: var(--m2g-black);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "/* We hide the native select element because\n",
       " * it is limited in styling. Instead, we display\n",
       " * the selected value in a div. */\n",
       "#mols2grid .m2g-dropdown .m2g-display {\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    right: 0;\n",
       "    top: 0;\n",
       "    bottom: 0;\n",
       "    pointer-events: none;\n",
       "    color: var(--m2g-black);\n",
       "    line-height: var(--m2g-h);\n",
       "    padding: 0 25px 0 13px;\n",
       "\n",
       "    /* Truncate dropdown text */\n",
       "    white-space: nowrap;\n",
       "\ttext-overflow: ellipsis;\n",
       "\toverflow: hidden;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Action dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-actions {\n",
       "    width: var(--m2g-h);\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions select {\n",
       "    opacity: 0;\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Sort dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-sort {\n",
       "    flex: 0 0 200px;\n",
       "    width: 200px; /* Needed in addition to flex-basis for small sizes! */\n",
       "    border-radius: var(--m2g-br);\n",
       "    background: var(--m2g-bg);\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Dropdown */\n",
       "#mols2grid .m2g-dropdown.m2g-sort select {\n",
       "    flex: 1 1;\n",
       "    opacity: 0;\n",
       "    /* padding-right: 70px; Space for &quot;Sort:&quot; */\n",
       "    box-sizing: border-box;\n",
       "}\n",
       "\n",
       "/* Sort order */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    flex: 0 0 30px;\n",
       "    height: 100%;\n",
       "    border-left: var(--m2g-border);\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n",
       "    transform: rotate(180deg);\n",
       "    border-left: none;\n",
       "    border-right: var(--m2g-border);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n",
       "    right: 31px;\n",
       "    padding-right: 13px;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n",
       "    content: &#x27;Sort: &#x27;;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n",
       "    background-color: transparent;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Search bar\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-search-wrap {\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: flex-end;\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "}\n",
       "#mols2grid .m2g-searchbar {\n",
       "    width: 170px;\n",
       "    height: var(--m2g-h);\n",
       "    padding: 0 13px;\n",
       "    border: none;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: text;\n",
       "    background: transparent;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-search-wrap:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Option buttons */\n",
       "#mols2grid .m2g-search-options {\n",
       "    font-size: 12px;\n",
       "    display: flex;\n",
       "    height: calc(1.5em + .75rem);\n",
       "    line-height: calc(1.5em + .75rem);\n",
       "    margin-right: 5px;\n",
       "    border-radius: var(--m2g-br);\n",
       "    color: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option {\n",
       "    background: var(--m2g-black-10);\n",
       "    padding: 0 13px;\n",
       "    cursor: default;\n",
       "    user-select: none;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:first-child {\n",
       "    border-radius: 2px 0 0 2px;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:last-child {\n",
       "    border-radius: 0 2px 2px 0;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option.sel {\n",
       "    background: var(--m2g-hl);\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#mols2grid .m2g-list {\n",
       "    display: flex;\n",
       "    flex-wrap: wrap;\n",
       "    align-items: flex-start;\n",
       "    justify-content: flex-start;\n",
       "    padding: 1px; /* Compensate for negative padding on cell */\n",
       "    user-select: none;\n",
       "    margin: 0px;\n",
       "    margin-top: 20px;\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    \n",
       "}\n",
       "\n",
       "/* Cell */\n",
       "#mols2grid .m2g-cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    font-family: var(--font-family);\n",
       "    padding: 10px;\n",
       "    padding-top: max(10px, 20px);\n",
       "    margin: -1px -1px 0 0;\n",
       "    flex: 1 0 130px;\n",
       "    position: relative;\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    cursor: pointer;\n",
       "    color: var(--m2g-black);\n",
       "    overflow: hidden;\n",
       "    box-sizing: border-box;\n",
       "    background-color: white;\n",
       "}\n",
       "#mols2grid .m2g-cell:focus {\n",
       "    z-index: 1;\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Phantom cells to maintain grid structure with less results */\n",
       "#mols2grid .m2g-cell.m2g-phantom {\n",
       "    border: none;\n",
       "    pointer-events: none;\n",
       "    height: 0;\n",
       "    padding: 0;\n",
       "}\n",
       "\n",
       "/* Checkbox &amp; ID */\n",
       "#mols2grid .m2g-cb-wrap {\n",
       "    position: absolute;\n",
       "    top: 3px;\n",
       "    left: 3px;\n",
       "    display: flex;\n",
       "    border-radius: 2px;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    padding: 3px;\n",
       "    padding-right: 0;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n",
       "    display: none;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n",
       "\twidth: 16px;\n",
       "\theight: 16px;\n",
       "\tbox-sizing: border-box;\n",
       "\tbackground: #fff;\n",
       "\tborder: var(--m2g-border);\n",
       "\tborder-radius: 2px;\n",
       "    margin-right: 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n",
       "    border: none;\n",
       "    background-color: var(--m2g-blue);\n",
       "    background-image: var(--m2g-icn-cb-white);\n",
       "}\n",
       "#mols2grid .m2g-tooltip {\n",
       "    /* This is a div spanning full cell size where the\n",
       "    tooltip is rendered around, because you can&#x27;t attach\n",
       "    it to the parent due to list.js limitation. */\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    top: 0;\n",
       "    z-index: -1;\n",
       "    pointer-events: none;\n",
       "    opacity: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell:has(:checked) {\n",
       "    background: #ffd !important; /* Overrides user-set background color */\n",
       "}\n",
       "#mols2grid .data-mols2grid-id-display {\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    line-height: 16px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n",
       "    padding: 0 5px 0 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap .data-name-display {\n",
       "    font-size: var(--m2g-fs);\n",
       "    line-height: 16px;\n",
       "}\n",
       "\n",
       "/* Info + callback button wrap (28px high) */\n",
       "#mols2grid .m2g-cell-actions {\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    display: flex;\n",
       "    flex-direction: row;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    \n",
       "    /* background: yellow; */\n",
       "}\n",
       "\n",
       "/* Info button */\n",
       "#mols2grid .m2g-info {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    border-radius: 2px;\n",
       "    line-height: 28px;\n",
       "    font-size: min(14px, 12px);\n",
       "    font-family: Georgia, serif;\n",
       "    font-style: italic;\n",
       "    padding: 0;\n",
       "    text-align: center;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info {\n",
       "    color: #fff;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n",
       "    content: &#x27;i&#x27;;\n",
       "    width: 18px;\n",
       "    height: 18px;\n",
       "    line-height: 18px;\n",
       "    background: var(--m2g-hl);\n",
       "    position: absolute;\n",
       "    left: 5px;\n",
       "    top: 5px;\n",
       "    border-radius: 9px;\n",
       "}\n",
       "\n",
       "/* Callback button */\n",
       "#mols2grid .m2g-callback {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-callback::after {\n",
       "    content: &#x27;&#x27;;\n",
       "    display: block;\n",
       "    width: 16px;\n",
       "    height: 16px;\n",
       "    margin: 6px;\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: 2px;\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    transform: rotate(-90deg);\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#mols2grid .m2g-cell .data-img {\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell img,\n",
       "#mols2grid .m2g-cell svg {\n",
       "    max-width: 100%;\n",
       "    height: auto;\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell svg &gt; rect:first-child {\n",
       "    /* Remove the SVG background */\n",
       "    fill: transparent !important;\n",
       "}\n",
       "\n",
       "/* Text below image */\n",
       ".m2g-copy-blink {\n",
       "    animation: m2g-blink var(--m2g-trans) 3;\n",
       "}\n",
       "@keyframes m2g-blink {\n",
       "    0% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    49% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    50% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "    100% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* Copyable text */\n",
       ".copy-me {\n",
       "    position: relative;\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Modal popup\n",
       " * - - -\n",
       " * Triggered by make_popup_callback()\n",
       " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#m2g-modal-container {\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    background: var(--m2g-black-10);\n",
       "    position: fixed;\n",
       "    top: 0;\n",
       "    left: 0;\n",
       "    z-index: 1;\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    \n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transition: opacity var(--m2g-trans) linear;\n",
       "}\n",
       "\n",
       "/* Modal */\n",
       "#m2g-modal {\n",
       "    background: #fff;\n",
       "    border-radius: var(--m2g-br);\n",
       "    box-shadow: 0 0 30px var(--m2g-black-10);\n",
       "    padding: 20px;\n",
       "    position: relative;\n",
       "    max-width: calc(100% - 80px);\n",
       "    max-height: calc(100% - 80px);\n",
       "    display: flex;\n",
       "    flex-direction: column;\n",
       "    min-width: 26px;\n",
       "\n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transform: translate(0, 5px);\n",
       "    transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header {\n",
       "    flex: 0 0 26px;\n",
       "    margin-bottom: 10px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 {\n",
       "    margin-bottom: 0;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 + p {\n",
       "    font-size: 15px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-body {\n",
       "    flex: 1;\n",
       "    position: relative;\n",
       "}\n",
       "\n",
       "/* Transition */\n",
       "#m2g-modal-container.show {\n",
       "    opacity: 1;\n",
       "}\n",
       "#m2g-modal-container.show #m2g-modal {\n",
       "    opacity: 1;\n",
       "    transform: translate(0, 0);\n",
       "}\n",
       "\n",
       "/* Header + close btn */\n",
       "#m2g-modal h2 {\n",
       "    line-height: 26px;\n",
       "    padding-right: 40px;\n",
       "    text-transform: capitalize;\n",
       "}\n",
       "#m2g-modal h3 {\n",
       "    \n",
       "}\n",
       "#m2g-modal button.close {\n",
       "    background: transparent;\n",
       "    padding: 0;\n",
       "    color: var(--m2g-black);\n",
       "    font-size: 1.5rem;\n",
       "    width: 40px;\n",
       "    height: 40px;\n",
       "    position: absolute;\n",
       "    top: 13px;\n",
       "    right: 13px;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#m2g-modal .svg-wrap svg {\n",
       "    max-width: 100%;\n",
       "    margin-bottom: 20px;\n",
       "}\n",
       "\n",
       "/* Separator */\n",
       "hr {\n",
       "    width: 100%;\n",
       "    height: 1px;\n",
       "    background: #ddd;\n",
       "    margin: 15px 0;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Hover states\n",
       " */\n",
       "@media (hover:hover) {\n",
       "    /* Pagination */\n",
       "    #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n",
       "        background: #f0f0f0;\n",
       "        z-index: 1;\n",
       "    }\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        /* Keeping the hover border consiistent */\n",
       "        margin-left: 1px;\n",
       "        border-left: none;\n",
       "        min-width: 40px;\n",
       "    }\n",
       "\n",
       "    /* Dropdowns &amp; search */\n",
       "    #mols2grid .m2g-dropdown:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n",
       "        background-color: #f0f0f0;\n",
       "    }\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n",
       "        background: #fff;\n",
       "        border-color: rgba(0,0,0,.3);\n",
       "    }\n",
       "    /* Hocus pocus to have separate hover states for dropdown and arrow */\n",
       "    #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n",
       "        background-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Search options */\n",
       "    #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n",
       "        background: rgba(0,0,0,.15);\n",
       "    }\n",
       "\n",
       "    /* Grid */\n",
       "    /* Note: this is in an ::after pseudo element, so the transparent\n",
       "    hover color plays nice with the cell background color. */\n",
       "    #mols2grid .m2g-cell:hover::after {\n",
       "        content: &#x27;&#x27;;\n",
       "        width: 100%;\n",
       "        height: 100%;\n",
       "        position: absolute;\n",
       "        top: 0;\n",
       "        left: 0;\n",
       "        background-color: rgba(0,0,0,0.05);\n",
       "        pointer-events: none;\n",
       "    }\n",
       "\n",
       "    /* info button */\n",
       "    #mols2grid .m2g-info:hover::before {\n",
       "        content: &#x27;i&#x27;;\n",
       "        color: #fff;\n",
       "        width: 18px;\n",
       "        height: 18px;\n",
       "        line-height: 18px;\n",
       "        background: var(--m2g-hl);\n",
       "        position: absolute;\n",
       "        left: 5px;\n",
       "        top: 5px;\n",
       "        border-radius: 9px;\n",
       "    }\n",
       "    \n",
       "    /* Callback button */\n",
       "    #mols2grid .m2g-callback:hover::after {\n",
       "        background-color: var(--m2g-black);\n",
       "        background-image: var(--m2g-icn-triangle-white);\n",
       "        border-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Copyable text */\n",
       "    .copy-me:hover {\n",
       "        text-decoration: underline;\n",
       "        text-decoration-color: var(--m2g-blue);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Responsive behavior.\n",
       " * - - -\n",
       " * Note: container queries won&#x27;t work in older browsers,\n",
       " * but this is purely aesthetical behavior so that&#x27;s ok.\n",
       " * https://caniuse.com/css-container-queries\n",
       " */\n",
       "\n",
       "/* This sets the msg-list div as reference container */\n",
       "#mols2grid {\n",
       "    container-type: inline-size;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "/* When there&#x27;s not enough space to put everything in one row, we break it into two.\n",
       " * - - -\n",
       " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n",
       " * Buffer required because the button width inside the search depends on the font.\n",
       " */\n",
       "@container (max-width: 870px) {\n",
       "    #mols2grid .m2g-functions {\n",
       "        flex-direction: column-reverse;\n",
       "        gap: 10px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:last-child {\n",
       "        justify-content: flex-end;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n",
       "        margin-right: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + sort on one row,\n",
       " * we reduce the sort drodpwon width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    #mols2grid .m2g-functions .m2g-sort {\n",
       "        width: 80px;\n",
       "        flex-basis: 80px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display {\n",
       "        font-size: 0;\n",
       "        line-height: 0;\n",
       "        padding-right: 0;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n",
       "        content: &#x27;Sort&#x27;;\n",
       "        font-size: var(--m2g-fs);\n",
       "        line-height: var(--m2g-h);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + reduced sort on one row,\n",
       " * we reduce the pagination width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    /* We&#x27;re overriding min-width from different\n",
       "    locations, including responsive rules */\n",
       "    #mols2grid ul.m2g-pagination li,\n",
       "    #mols2grid ul.m2g-pagination li:last-child,\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        min-width: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for searchbar + menu\n",
       " * we scale down the searchbar to fit the container.\n",
       " */\n",
       "@container (max-width: 370px) {\n",
       "    #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n",
       "        flex: 1;\n",
       "    }\n",
       "    #mols2grid .m2g-searchbar {\n",
       "        width: calc(100% - 50px);\n",
       "    }\n",
       "    #mols2grid .m2g-search-options {\n",
       "        width: 50px;\n",
       "    }\n",
       "\n",
       "    /* Collapse options in T/M buttons */\n",
       "    #mols2grid .m2g-search-options .m2g-option {\n",
       "        width: 25px;\n",
       "        text-align: center;\n",
       "        padding: 0;\n",
       "        overflow: hidden;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:first-child::before {\n",
       "        content: &#x27;T\\A&#x27;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:last-child::before {\n",
       "        content: &#x27;S\\A&#x27;\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* When there&#x27;s room for 5 columns, fall back to 4 */\n",
       "@container (min-width: 519px) and (max-width: 779px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 4);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 7-11 columns, fall back to 6 */\n",
       "@container (min-width: 779px) and (max-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 6);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 13+ columns, fall back to 12 */\n",
       "@container (min-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 12);\n",
       "    }\n",
       "}\n",
       "\n",
       "            /* Custom CSS */\n",
       "            \n",
       "        &lt;/style&gt;\n",
       "        &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
       "        &lt;script&gt;\n",
       "    // Set iframe height to fit content.\n",
       "    function fitIframe(iframe) {\n",
       "        // Ignore when there&#x27;s no iframe\n",
       "        if (!iframe) return\n",
       "\n",
       "        // Only fit height when no specific height was given.\n",
       "        if (iframe.getAttribute(&#x27;height&#x27;)) return;\n",
       "\n",
       "        // Initial fit + refit whenever the window width changes.\n",
       "        _fit()\n",
       "        $(window).on(&#x27;resize&#x27;, function() {\n",
       "            if (window.innerWidth != window.prevInnerWidth) {\n",
       "                window.prevInnerWidth = window.innerWidth\n",
       "                _fit();\n",
       "            }\n",
       "        })\n",
       "\n",
       "        // Fit iframe height to content height.\n",
       "        function _fit() {\n",
       "            var height = iframe.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
       "            iframe.style.height = height;\n",
       "        }\n",
       "    }\n",
       "&lt;/script&gt;\n",
       "\n",
       "&lt;!-- prettier-ignore --&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "        \n",
       "        &lt;!-- Custom header --&gt;\n",
       "        \n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/head&gt;\n",
       "    &lt;body class=&quot;m2g-inside-iframe&quot;&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;div id=&quot;mols2grid&quot; class=&quot;grid-default&quot;&gt;\n",
       "            &lt;!-- Pagination &amp; search --&gt;\n",
       "            &lt;div class=&quot;m2g-functions&quot;&gt;\n",
       "                \n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Pagination --&gt;\n",
       "                    &lt;ul class=&quot;m2g-pagination&quot; class=&quot;d-flex&quot;&gt;&lt;/ul&gt;\n",
       "                    &lt;div class=&quot;m2g-gap&quot;&gt;&lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Sort dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-sort&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;mols2grid-id&quot; selected&gt;Index&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-id&quot;&gt;id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-persistent_id&quot;&gt;persistent_id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-smiles&quot;&gt;smiles&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-display_name&quot;&gt;display_name&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchi&quot;&gt;inchi&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchikey&quot;&gt;inchikey&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-sum_formula&quot;&gt;sum_formula&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                            \n",
       "                            &lt;option value=&quot;checkbox&quot;&gt;Selected&lt;/option&gt;\n",
       "                            \n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-order&quot;&gt;&lt;/div&gt;\n",
       "                        &lt;div class=&quot;m2g-display&quot;&gt;\n",
       "                            Index\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Search bar --&gt;\n",
       "                    &lt;div class=&quot;m2g-search-wrap&quot;&gt;\n",
       "                        &lt;input\n",
       "                            type=&quot;text&quot;\n",
       "                            class=&quot;m2g-searchbar form-control&quot;\n",
       "                            placeholder=&quot;Search&quot;\n",
       "                            aria-label=&quot;Search&quot;\n",
       "                            aria-describedby=&quot;basic-addon1&quot;\n",
       "                        /&gt;\n",
       "                        &lt;div class=&quot;m2g-search-options&quot;&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-text sel&quot;&gt;Text&lt;/div&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-smarts&quot;&gt;SMARTS&lt;/div&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Action dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-actions&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            &lt;option hidden&gt;-&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-all&quot;&gt;Select all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-matching&quot;&gt;Select matching&lt;/option&gt;\n",
       "                            &lt;option value=&quot;unselect-all&quot;&gt;Unselect all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;invert&quot;&gt;Invert&lt;/option&gt;\n",
       "                            &lt;option value=&quot;copy&quot;&gt;Copy to clipboard&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-smiles&quot;&gt;Save SMILES&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-csv&quot;&gt;Save CSV&lt;/option&gt;\n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-icon&quot;&gt;\n",
       "                            &lt;svg width=&quot;20&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;\n",
       "                                &lt;path d=&quot;M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z&quot;/&gt;\n",
       "                            &lt;/svg&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "            &lt;/div&gt;\n",
       "\n",
       "            &lt;!-- Grid --&gt;\n",
       "            \n",
       "            &lt;div class=&quot;m2g-list&quot;&gt;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "        &lt;/div&gt;\n",
       "        &lt;script&gt;\n",
       "            // list.js\n",
       "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
       "    listClass: &#x27;m2g-list&#x27;,\n",
       "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-persistent_id&#x27;, &#x27;data-sum_formula&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-img&#x27;, &#x27;data-inchi&#x27;, &#x27;data-display_name&#x27;, &#x27;data-id&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-mols2grid-id-display&#x27;, {attr: &#x27;data-content&#x27;, name: &#x27;m2g-tooltip&#x27;}],\n",
       "    item: &#x27;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 24,\n",
       "    pagination: {\n",
       "        paginationClass: &quot;m2g-pagination&quot;,\n",
       "        item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
       "        innerWindow: 1,\n",
       "        outerWindow: 1,\n",
       "    },\n",
       "});\n",
       "listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
       "listObj.add([{&quot;data-persistent_id&quot;: &quot;4db9b046155dac95bae322edbcae498cd48859d8f4b650cb140971d5e9a2c5ea&quot;, &quot;data-sum_formula&quot;: &quot;C6 O2 H5&quot;, &quot;data-inchikey&quot;: &quot;ZEIYJLBLPXZNBA-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-id&quot;: 12576452, &quot;mols2grid-id&quot;: 0, &quot;data-smiles&quot;: &quot;C=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 0, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;12576452&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4db9b046155dac95bae322edbcae498cd48859d8f4b650cb140971d5e9a2c5ea&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;ZEIYJLBLPXZNBA-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C6 O2 H5&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;31703e16640ffdbbae9b966895c80b4d784154192b52f6c11b103bdbcb3ab04f&quot;, &quot;data-sum_formula&quot;: &quot;C7 O2 H7&quot;, &quot;data-inchikey&quot;: &quot;MRRMJCCJXXFYQL-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;CC=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-id&quot;: 6566647, &quot;mols2grid-id&quot;: 1, &quot;data-smiles&quot;: &quot;CC=C1C(=O)C(C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 1, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;6566647&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;31703e16640ffdbbae9b966895c80b4d784154192b52f6c11b103bdbcb3ab04f&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C7H8O2/c1-3-5-6(8)4(2)7(5)9/h3,8H,1-2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;MRRMJCCJXXFYQL-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C7 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9608e2852d791313391&quot;, &quot;data-sum_formula&quot;: &quot;B2 C6 O2 H5&quot;, &quot;data-inchikey&quot;: &quot;JVRQFUIBPXGEIT-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2,7,9H,8H2/p-1&quot;, &quot;data-display_name&quot;: &quot;B=CC1=C([O-])C(=CB)C1=O&quot;, &quot;data-id&quot;: 5246931, &quot;mols2grid-id&quot;: 2, &quot;data-smiles&quot;: &quot;B=CC1=C([O-])C(=CB)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 2, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;5246931&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f2b8ea5e91929b22517d5137e8c041eb50e694698b8ff9608e2852d791313391&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;B=CC1=C([O-])C(=CB)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;B=CC1=C([O-])C(=CB)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C6H6B2O2/c7-1-3-5(9)4(2-8)6(3)10/h1-2,7,9H,8H2/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JVRQFUIBPXGEIT-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;B2 C6 O2 H5&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;cd62e640388efbed067ee17f833410540f20c9c6c6aa8579440bd76a65a72a0f&quot;, &quot;data-sum_formula&quot;: &quot;C8 O2 H7&quot;, &quot;data-inchikey&quot;: &quot;UNLISOYFWAFYCD-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-id&quot;: 2465381, &quot;mols2grid-id&quot;: 3, &quot;data-smiles&quot;: &quot;C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 3, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2465381&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;cd62e640388efbed067ee17f833410540f20c9c6c6aa8579440bd76a65a72a0f&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C8H8O2/c1-3-5-7(9)6(4-2)8(5)10/h3-4,9H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;UNLISOYFWAFYCD-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C8 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b411c41eb308b5b882b&quot;, &quot;data-sum_formula&quot;: &quot;C8 O2 H9&quot;, &quot;data-inchikey&quot;: &quot;JTJNWLAXYJHPOG-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H,4H2,1-2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;CC=C1C(=O)C(CC)=C1[O-]&quot;, &quot;data-id&quot;: 16412721, &quot;mols2grid-id&quot;: 4, &quot;data-smiles&quot;: &quot;CC=C1C(=O)C(CC)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 4, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;16412721&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;b60900cf3a3c8b3a08cfce55bdf3791a75813474baaa8b411c41eb308b5b882b&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(CC)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=C1C(=O)C(CC)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C8H10O2/c1-3-5-7(9)6(4-2)8(5)10/h3,9H,4H2,1-2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JTJNWLAXYJHPOG-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C8 O2 H9&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d0e95d60fbd81fe3f91&quot;, &quot;data-sum_formula&quot;: &quot;C9 O2 H7&quot;, &quot;data-inchikey&quot;: &quot;GOHLBXBLOSYIOT-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-5,10H,1H2,2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-id&quot;: 11987623, &quot;mols2grid-id&quot;: 5, &quot;data-smiles&quot;: &quot;C=C=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 5, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;11987623&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0a86bf8d6efb8a164e0209b92d65a5f9361e759afb897d0e95d60fbd81fe3f91&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h4-5,10H,1H2,2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;GOHLBXBLOSYIOT-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 O2 H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9064ce3ad3c560bbd40&quot;, &quot;data-sum_formula&quot;: &quot;C9 O2 H9&quot;, &quot;data-inchikey&quot;: &quot;NFQOMQHJWKYNKU-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5,10H,1-2H3/p-1&quot;, &quot;data-display_name&quot;: &quot;CC=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-id&quot;: 4736027, &quot;mols2grid-id&quot;: 6, &quot;data-smiles&quot;: &quot;CC=CC1=C([O-])C(=CC)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 6, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4736027&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;e2d940e3d3e60af1c94779a97dcc53ac67ba4926b3a5e9064ce3ad3c560bbd40&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC=CC1=C([O-])C(=CC)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H10O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5,10H,1-2H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;NFQOMQHJWKYNKU-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 O2 H9&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf435aefa8998d39c53293&quot;, &quot;data-sum_formula&quot;: &quot;C11 N O2 H11&quot;, &quot;data-inchikey&quot;: &quot;HWXXMXYZGUFSNO-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7(2)11(9)14/h4-5H,1-3H3&quot;, &quot;data-display_name&quot;: &quot;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&quot;, &quot;data-id&quot;: 23018180, &quot;mols2grid-id&quot;: 7, &quot;data-smiles&quot;: &quot;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&quot;, &quot;data-mols2grid-id-display&quot;: 7, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;23018180&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f08f2f7c34c153bb104e2922f4ec4a772b9a4d325fcf435aefa8998d39c53293&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=C([O-])C(=C2C=CC(C)=[N+]2C)C1=O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C11H11NO2/c1-6-4-5-8(12(6)3)9-10(13)7(2)11(9)14/h4-5H,1-3H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;HWXXMXYZGUFSNO-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C11 N O2 H11&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;3f722996a0be6fb3482aed6ee82ca0abb250a66a386e637375f3cee9631fa7d2&quot;, &quot;data-sum_formula&quot;: &quot;C12 O2 H13&quot;, &quot;data-inchikey&quot;: &quot;JAABFKAJJUECJS-UHFFFAOYSA-M&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)6-8(3)4/h5-6,13H,1H2,2-4H3/p-1&quot;, &quot;data-display_name&quot;: &quot;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&quot;, &quot;data-id&quot;: 6439062, &quot;mols2grid-id&quot;: 8, &quot;data-smiles&quot;: &quot;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 8, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;6439062&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3f722996a0be6fb3482aed6ee82ca0abb250a66a386e637375f3cee9631fa7d2&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C=C(C)C=C1C(=O)C(C=C(C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C12H14O2/c1-7(2)5-9-11(13)10(12(9)14)6-8(3)4/h5-6,13H,1H2,2-4H3/p-1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JAABFKAJJUECJS-UHFFFAOYSA-M&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C12 O2 H13&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;e4f215daa5f8fad9880ddcc109451ea586df17c44664994200fba0b2b70e23e8&quot;, &quot;data-sum_formula&quot;: &quot;C10 N2 O2 H14&quot;, &quot;data-inchikey&quot;: &quot;MDKPXRDQPQDBSK-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14)6-12(3)4/h5-6H,1-4H3&quot;, &quot;data-display_name&quot;: &quot;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&quot;, &quot;data-id&quot;: 2968711, &quot;mols2grid-id&quot;: 9, &quot;data-smiles&quot;: &quot;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&quot;, &quot;data-mols2grid-id-display&quot;: 9, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2968711&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;e4f215daa5f8fad9880ddcc109451ea586df17c44664994200fba0b2b70e23e8&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CN(C)C=C1C(=O)C(C=[N+](C)C)=C1[O-]&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C10H14N2O2/c1-11(2)5-7-9(13)8(10(7)14)6-12(3)4/h5-6H,1-4H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;MDKPXRDQPQDBSK-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C10 N2 O2 H14&lt;/span&gt;&quot;}]);\n",
       "\n",
       "\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i])\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i])\n",
       "        }\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &#x27;{&#x27;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &#x27;:&#x27; + JSON.stringify(value) + &#x27;,&#x27;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content\n",
       "        content += &#x27;}&#x27;\n",
       "        return content\n",
       "    }\n",
       "    to_keys() {\n",
       "        var content = []\n",
       "        for (let [key] of this) {\n",
       "            content.push(key)\n",
       "        }\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName, allItems) {\n",
       "        var content = &#x27;&#x27;\n",
       "\n",
       "        if (allItems) {\n",
       "            // Gather all smiles\n",
       "            for (var item of allItems) {\n",
       "                var smiles = item.values()[&#x27;data-SMILES&#x27;]\n",
       "                var id = item.values()[&#x27;mols2grid-id&#x27;]\n",
       "                content += smiles + &#x27; &#x27; + id + &#x27;\\n&#x27;\n",
       "            }\n",
       "        } else {\n",
       "            // Gather selected smiles\n",
       "            for (let [key, value] of this) {\n",
       "                content += value + &#x27; &#x27; + key + &#x27;\\n&#x27;\n",
       "            }\n",
       "        }\n",
       "\n",
       "        var a = document.createElement(&#x27;a&#x27;)\n",
       "        var file = new Blob([content], { type: &#x27;text/plain&#x27; })\n",
       "        a.href = URL.createObjectURL(file)\n",
       "        a.download = fileName\n",
       "        a.click()\n",
       "        a.remove()\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "function add_selection(grid_id, _id, smiles) {\n",
       "    SELECTION.multi_set(_id, smiles);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "function del_selection(grid_id, _id) {\n",
       "    SELECTION.multi_del(_id);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    var kernel_env = &quot;jupyter&quot;;\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    var kernel_env = &quot;colab&quot;;\n",
       "} else {\n",
       "    var kernel_env = null;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sortField = &#x27;mols2grid-id&#x27;\n",
       "var sortOrder = &#x27;asc&#x27;\n",
       "\n",
       "// Sort dropdown\n",
       "$(&#x27;#mols2grid .m2g-sort select&#x27;).change(sort)\n",
       "\n",
       "// Sort order\n",
       "$(&#x27;#mols2grid .m2g-order&#x27;).click(flipSort)\n",
       "\n",
       "function sort(e) {\n",
       "    if (e) {\n",
       "        sortField = e.target.value\n",
       "        var selectedOption = e.target.options[e.target.selectedIndex]\n",
       "        var sortFieldDisplay = selectedOption.text\n",
       "    }\n",
       "\n",
       "    // Sort\n",
       "    if (sortField == &#x27;checkbox&#x27;) {\n",
       "        listObj.sort(&#x27;mols2grid-id&#x27;, {order: sortOrder, sortFunction: checkboxSort})\n",
       "    } else {\n",
       "        listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n",
       "    }\n",
       "\n",
       "    // Update UI.\n",
       "    $(this).parent().find(&#x27;.m2g-display&#x27;).text(sortFieldDisplay)\n",
       "}\n",
       "\n",
       "// prettier-ignore\n",
       "function flipSort() {\n",
       "    $(this).parent().removeClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sortOrder = sortOrder === &#x27;desc&#x27; ? &#x27;asc&#x27; : &#x27;desc&#x27;\n",
       "    $(this).parent().addClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sort()\n",
       "}\n",
       "\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName]\n",
       "    var y = itemB.values()[options.valueName]\n",
       "    if (typeof x === &#x27;number&#x27;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y\n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1\n",
       "        }\n",
       "    } else {\n",
       "        x = x ? x.toLowerCase() : x\n",
       "        y = y ? y.toLowerCase() : y\n",
       "        return x &lt; y ? -1 : x &gt; y ? 1 : 0\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1\n",
       "            } else {\n",
       "                return 0\n",
       "            }\n",
       "        } else {\n",
       "            return -1\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1\n",
       "    } else {\n",
       "        return 0\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.fn.tooltip.Constructor.Default.whiteList.span = [&#x27;style&#x27;]\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(function () {\n",
       "        // Hide previous popovers.\n",
       "        $(&#x27;#mols2grid a.page-link&#x27;).click(function(e) {\n",
       "            $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        });\n",
       "        // Create new popover.\n",
       "        $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;auto&#x27;,\n",
       "            trigger: &#x27;manual&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "// grid interactions (select, click, tooltip, key events)\n",
       "// Check if selection UI is supported.\n",
       "var supportSelection = eval(&#x27;True&#x27;.toLowerCase());\n",
       "\n",
       "listObj.on(&quot;updated&quot;, initInteraction);\n",
       "\n",
       "// (Re)initialiuze all grid interaction every time the grid changes.\n",
       "function initInteraction(list) {\n",
       "    initCellClick()\n",
       "    initToolTip()\n",
       "    initKeyboard()\n",
       "    if (supportSelection) initCheckbox()\n",
       "\n",
       "\n",
       "    // Hide pagination if there is only one page.\n",
       "    if (listObj.matchingItems.length &lt;= listObj.page) {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).hide()\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).show()\n",
       "    }\n",
       "\n",
       "    // Add a bunch of phantom cells.\n",
       "    // These are used as filler to make sure that\n",
       "    // no grid cells need to be resized when there&#x27;s\n",
       "    // not enough results to fill the row.\n",
       "    $(&#x27;#mols2grid .m2g-list&#x27;).append(&#x27;&lt;div class=&quot;m2g-cell m2g-phantom&quot;&gt;&lt;/div&gt;&#x27;.repeat(11));\n",
       "}\n",
       "\n",
       "// Cell click handler.\n",
       "function initCellClick() {\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;click&#x27;).click(function(e) {\n",
       "        if ($(e.target).hasClass(&#x27;m2g-info&#x27;) || $(e.target).is(&#x27;:checkbox&#x27;)) {\n",
       "            // Info button / Checkbox --&gt; do nothing.\n",
       "        } else if ($(e.target).is(&#x27;div&#x27;) &amp;&amp; $(e.target).hasClass(&#x27;data&#x27;)) {\n",
       "            // Data string --&gt; copy text.\n",
       "            copyOnClick(e.target)\n",
       "        } else if ($(e.target).hasClass(&#x27;m2g-callback&#x27;)) {\n",
       "            // Callback button.\n",
       "            onCallbackButtonClick(e.target)\n",
       "        } else {\n",
       "            // Outside checkbox --&gt; toggle the checkbox.\n",
       "            if (supportSelection) {\n",
       "                var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "                chkbox.checked = !chkbox.checked\n",
       "                $(chkbox).trigger(&#x27;change&#x27;)\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Store an element&#x27;s text content in the clipboard.\n",
       "function copyOnClick(target) {\n",
       "    var text = $(target).text()\n",
       "    navigator.clipboard.writeText(text)\n",
       "\n",
       "    // Blink the cell to indicate that the text was copied.\n",
       "    $(target).addClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    setTimeout(function() {\n",
       "        $(target).removeClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    }, 450)\n",
       "}\n",
       "\n",
       "// Keyboard actions.\n",
       "function initKeyboard() {\n",
       "    // Disable scroll when pressing UP/DOWN arrows\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keydown&#x27;).keydown(function(e) {\n",
       "        if (e.which == 38 || e.which == 40) {\n",
       "            e.preventDefault()\n",
       "        }\n",
       "    })\n",
       "\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keyup&#x27;).keyup(function(e) {\n",
       "        var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "        if (e.which == 13) {\n",
       "            // ENTER: toggle\n",
       "            chkbox.checked = !chkbox.checked\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 27 || e.which == 8) {\n",
       "            // ESC/BACKSPACE: unselect\n",
       "            chkbox.checked = false\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 37) {\n",
       "            // LEFT\n",
       "            $(this).prev().focus()\n",
       "        } else if (e.which == 39) {\n",
       "            // RIGHT\n",
       "            $(this).next().focus()\n",
       "        } else if (e.which == 38 || e.which == 40) {\n",
       "            var containerWidth = $(this).parent().outerWidth()\n",
       "            var cellWidth = $(this).outerWidth() + parseInt($(this).css(&#x27;marginLeft&#x27;)) * 2\n",
       "            var columns = Math.round(containerWidth / cellWidth)\n",
       "            var index = $(this).index()\n",
       "            if (e.which == 38) {\n",
       "                // UP\n",
       "                var indexAbove = Math.max(index - columns, 0)\n",
       "                $(this).parent().children().eq(indexAbove).focus()\n",
       "            } else if (e.which == 40) {\n",
       "                // DOWN    \n",
       "                var total = $(this).parent().children().length\n",
       "                var indexBelow = Math.min(index + columns, total)\n",
       "                $(this).parent().children().eq(indexBelow).focus()\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Show tooltip when hovering the info icon.\n",
       "function initToolTip() {\n",
       "    $(&#x27;#mols2grid .m2g-info&#x27;).off(&#x27;mouseenter&#x27;).off(&#x27;mouseleave&#x27;).off(&#x27;click&#x27;).mouseenter(function() {\n",
       "        // Show on enter\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        $(&#x27;body &gt; .popover&#x27;).click(function(e) {\n",
       "            if ($(e.target).hasClass(&#x27;copy-me&#x27;)) {\n",
       "                copyOnClick(e.target)\n",
       "            } else if ($(e.target).is(&#x27;button&#x27;)) {\n",
       "                \n",
       "            }\n",
       "        })\n",
       "    }).mouseleave(function() {\n",
       "        // Hide on leave, unless sticky.\n",
       "        if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    }).click(function() {\n",
       "        // Toggle sticky on click.\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).toggleClass(&#x27;m2g-keep-tooltip&#x27;)\n",
       "\n",
       "        // Hide tooltip when sticky was turned off.\n",
       "        if ($(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        } else if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Update selection on checkbox click.\n",
       "function initCheckbox() {\n",
       "    $(&quot;input:checkbox&quot;).off(&#x27;change&#x27;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.m2g-cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).closest(&quot;.m2g-cell&quot;).children(&quot;.data-smiles&quot;)[0]).text();\n",
       "            add_selection(&quot;default&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;default&quot;, [_id]);\n",
       "        }\n",
       "    });\n",
       "}\n",
       "\n",
       "// Callback button\n",
       "function onCallbackButtonClick(target) {\n",
       "    var data = {}\n",
       "    data[&quot;mols2grid-id&quot;] = parseInt($(target).closest(&quot;.m2g-cell&quot;)\n",
       "                                            .attr(&quot;data-mols2grid-id&quot;));\n",
       "    data[&quot;img&quot;] = $(target).parent().siblings(&quot;.data-img&quot;).eq(0).get(0).innerHTML;\n",
       "    $(target).parent().siblings(&quot;.data&quot;).not(&quot;.data-img&quot;).each(function() {\n",
       "        let name = this.className.split(&quot; &quot;)\n",
       "            .filter(cls =&gt; cls.startsWith(&quot;data-&quot;))[0]\n",
       "            .substring(5);\n",
       "        data[name] = this.innerHTML;\n",
       "    });\n",
       "\n",
       "    \n",
       "    // Call custom js callback.\n",
       "    None\n",
       "    \n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Actions\n",
       " */\n",
       "\n",
       "// Listen to action dropdown.\n",
       "$(&#x27;#mols2grid .m2g-actions select&#x27;).change(function(e) {\n",
       "    var val = e.target.value\n",
       "    switch(val) {\n",
       "        case &#x27;select-all&#x27;:\n",
       "            selectAll()\n",
       "            break\n",
       "        case &#x27;select-matching&#x27;:\n",
       "            selectMatching()\n",
       "            break\n",
       "        case &#x27;unselect-all&#x27;:\n",
       "            unselectAll()\n",
       "            break\n",
       "        case &#x27;invert&#x27;:\n",
       "            invertSelection()\n",
       "            break\n",
       "        case &#x27;copy&#x27;:\n",
       "            copy()\n",
       "            break\n",
       "        case &#x27;save-smiles&#x27;:\n",
       "            saveSmiles()\n",
       "            break\n",
       "        case &#x27;save-csv&#x27;:\n",
       "            saveCSV()\n",
       "            break\n",
       "    }\n",
       "    $(this).val(&#x27;&#x27;) // Reset dropdown\n",
       "})\n",
       "\n",
       "// Check all.\n",
       "function selectAll(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "\n",
       "// Check matching.\n",
       "function selectMatching(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.matchingItems.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "// Uncheck all.\n",
       "function unselectAll(e) {\n",
       "    var _id = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id);\n",
       "};\n",
       "\n",
       "// Invert selection.\n",
       "function invertSelection(e) {\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "        } else {\n",
       "            item.show()\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "            item.hide()\n",
       "        }\n",
       "        if (chkbox.checked) {\n",
       "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "            _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "        } else {\n",
       "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        }\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id_del);\n",
       "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
       "};\n",
       "\n",
       "// Copy to clipboard.\n",
       "function copy(e) {\n",
       "    // navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "    content = _renderCSV(&#x27;\\t&#x27;)\n",
       "    navigator.clipboard.writeText(content)\n",
       "};\n",
       "\n",
       "// Export smiles.\n",
       "function saveSmiles(e) {\n",
       "    var fileName = &quot;selection.smi&quot;\n",
       "    if (SELECTION.size) {\n",
       "        // Download selected smiles\n",
       "        SELECTION.download_smi(fileName);\n",
       "    } else {\n",
       "        // Download all smiles\n",
       "        SELECTION.download_smi(fileName, listObj.items);\n",
       "    }\n",
       "};\n",
       "\n",
       "// Export CSV.\n",
       "function saveCSV(e) {\n",
       "    content = _renderCSV(&#x27;;&#x27;)\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "};\n",
       "\n",
       "// Render CSV for export of clipboard.\n",
       "function _renderCSV(sep) {\n",
       "    // Same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "        .map(elm =&gt; elm.classList[1])\n",
       "        .filter(name =&gt; name !== &quot;data-img&quot;);\n",
       "    // Remove &#x27;data-&#x27; and img\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // CSV content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    listObj.items.forEach(function (item) {\n",
       "        let data = item.values();\n",
       "        let index = data[&quot;mols2grid-id&quot;];\n",
       "        if (SELECTION.has(index) || SELECTION.size === 0) {\n",
       "            content += index;\n",
       "            columns.forEach((key) =&gt; {\n",
       "                content += sep + data[key];\n",
       "            })\n",
       "            content += &quot;\\n&quot;;\n",
       "        }\n",
       "    });\n",
       "    return content\n",
       "}\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;width&quot;: 130, &quot;height&quot;: 90};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // Searchbar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        listObj.items.forEach(function (item) {\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = mol.get_substruct_matches(qmol);\n",
       "                if (results === &quot;\\{\\}&quot;) {\n",
       "                    item.found = false;\n",
       "                } else {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    results = JSON.parse(results);\n",
       "                    \n",
       "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
       "                    results.forEach(function (match) {\n",
       "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
       "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
       "                    });\n",
       "                    \n",
       "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
       "                    smarts_matches[index] = highlights;\n",
       "                    \n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        });\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "// Temporary fix for regex characters being escaped by list.js\n",
       "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
       "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
       "// same pattern and replacement value.\n",
       "// TODO: remove once the issue is fixed in list.js and released\n",
       "String.prototype.replace = (function(_super) {\n",
       "    return function() {\n",
       "        if (\n",
       "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
       "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
       "        ) {\n",
       "            if (this.length === 0) {\n",
       "                return &#x27;&#x27;\n",
       "            }\n",
       "            return this\n",
       "        }\n",
       "        return _super.apply(this, arguments);\n",
       "    };         \n",
       "})(String.prototype.replace);\n",
       "\n",
       "// Switch search type (Text or SMARTS)\n",
       "$(&#x27;#mols2grid .m2g-search-options .m2g-option&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid .m2g-search-options .m2g-option.sel&#x27;).removeClass(&quot;sel&quot;);\n",
       "    $(this).addClass(&quot;sel&quot;);\n",
       "});\n",
       "\n",
       "// Searchbar update event handler\n",
       "$(&#x27;#mols2grid .m2g-searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-mols2grid-id&#x27;, &#x27;data-id&#x27;, &#x27;data-persistent_id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-display_name&#x27;, &#x27;data-inchi&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-sum_formula&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-smiles&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // Generate images for the currently displayed molecules.\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles, index, template_mol) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[index];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "            mol.generate_aligned_coords(template_mol, true);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;130&quot; height=&quot;90&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 130 90&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "\n",
       "// Update images when the list is updated.\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var template_mol;\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "        template_mol = null;\n",
       "    } else {\n",
       "        template_mol = RDKit.get_qmol(query);\n",
       "        template_mol.set_new_coords(true);\n",
       "    }\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-smiles&quot;).first().text();\n",
       "        var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
       "        var svg = draw_mol(smiles, index, template_mol);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "    if (template_mol) {\n",
       "        template_mol.delete();\n",
       "    }\n",
       "});\n",
       "    \n",
       "\n",
       "    // Trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    \n",
       "    // Set iframe height to fit content.\n",
       "    fitIframe(window.frameElement);\n",
       "});\n",
       "        &lt;/script&gt;\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/body&gt;\n",
       "&lt;/html&gt;\n",
       "\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Visualize results\n",
    "\n",
    "results_table = [c.model_dump() for c in compounds]\n",
    "\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)\n",
    "mols2grid.display(df, smiles_col=\"smiles\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a6f1f91f-fffd-4d27-9899-63489ea0128d",
   "metadata": {},
   "source": [
    "---\n",
    "\n",
    "## List molecules in patents\n",
    "\n",
    "In this section we will use the `CompoundsIn` method which searches the Deep Search corpus for\n",
    "listing all molecules contained in the input list of patents.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "9b03864b-69b0-4fe4-ae95-bfd6e35c8762",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>persistent_id</th>\n",
       "      <th>smiles</th>\n",
       "      <th>display_name</th>\n",
       "      <th>inchi</th>\n",
       "      <th>inchikey</th>\n",
       "      <th>sum_formula</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>11812939</td>\n",
       "      <td>c710dad9b60760130e299f43a54abd9a781049d2bca379...</td>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(...</td>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(...</td>\n",
       "      <td>InChI=1S/C24H20ClFN6O2/c1-24(2,18-5-3-4-6-28-1...</td>\n",
       "      <td>JUPUMSRQQQUOLP-UHFFFAOYSA-N</td>\n",
       "      <td>C24 N6 O2 F Cl H20</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>7764837</td>\n",
       "      <td>f973c62c68788cfb174527742fa7141486734fe434e663...</td>\n",
       "      <td>CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>InChI=1S/C13H20N2O2/c1-4-17-12(16)9-10(14)13(2...</td>\n",
       "      <td>YSJJRYJLMJLXLU-UHFFFAOYSA-N</td>\n",
       "      <td>C13 N2 O2 H20</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>22798127</td>\n",
       "      <td>05254aa456aab76bfd4915eaae6e856ac60288d01d6037...</td>\n",
       "      <td>CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>InChI=1S/C13H18N2O2/c1-4-17-12(16)9-10(14)13(2...</td>\n",
       "      <td>OPXOXVDSPZXHQT-UHFFFAOYSA-N</td>\n",
       "      <td>C13 N2 O2 H18</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>21664080</td>\n",
       "      <td>08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2a...</td>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3...</td>\n",
       "      <td>SYILGDLWTPODQG-UHFFFAOYSA-N</td>\n",
       "      <td>C9 N2 H10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>9165869</td>\n",
       "      <td>dbda28347183c8af83a20552086b4e83a8e1fc72ca8215...</td>\n",
       "      <td>CCOC(=O)CBr</td>\n",
       "      <td>CCOC(=O)CBr</td>\n",
       "      <td>InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3</td>\n",
       "      <td>PQJJJMRNHATNKG-UHFFFAOYSA-N</td>\n",
       "      <td>C4 O2 Br H7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>3996384</td>\n",
       "      <td>f26b4a13da380718f91b2262768396cbf34970623ecd9f...</td>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H</td>\n",
       "      <td>WHPFEQUEHBULBW-UHFFFAOYSA-N</td>\n",
       "      <td>C4 N2 F Cl2 H</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>18015243</td>\n",
       "      <td>45590c377e3c588006efadd8328d47b9eb2e1219742597...</td>\n",
       "      <td>CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>InChI=1S/C17H20ClFN4O2/c1-4-25-14(24)9-13(17(2...</td>\n",
       "      <td>CXRDUYYPPXCZQP-UHFFFAOYSA-N</td>\n",
       "      <td>C17 N4 O2 F Cl H20</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>10042590</td>\n",
       "      <td>2688505f1816fd8d728403a372070ef2b6317b717d32ab...</td>\n",
       "      <td>CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3...</td>\n",
       "      <td>CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3...</td>\n",
       "      <td>InChI=1S/C19H22BN3O4S/c1-13-6-8-14(9-7-13)28(2...</td>\n",
       "      <td>ZYPOBLQBYBAHND-UHFFFAOYSA-N</td>\n",
       "      <td>B C19 N3 O4 S H22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>12896121</td>\n",
       "      <td>343d3af8936adcac22b74c5f8a5550b53da115d56e49d5...</td>\n",
       "      <td>CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C...</td>\n",
       "      <td>CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C...</td>\n",
       "      <td>InChI=1S/C30H30FN7O4S/c1-5-42-26(39)14-25(30(3...</td>\n",
       "      <td>ATBXPYKLIPAOJP-UHFFFAOYSA-N</td>\n",
       "      <td>C30 N7 O4 F S H30</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>16211747</td>\n",
       "      <td>76a5a6af83a4e902a4db1534d6fa8914b4d971e402482b...</td>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C...</td>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C...</td>\n",
       "      <td>InChI=1S/C21H20FN7O2/c1-21(2,15-5-3-4-6-24-15)...</td>\n",
       "      <td>DJGLZZCDMMVHRE-UHFFFAOYSA-N</td>\n",
       "      <td>C21 N7 O2 F H20</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>3996384</td>\n",
       "      <td>f26b4a13da380718f91b2262768396cbf34970623ecd9f...</td>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H</td>\n",
       "      <td>WHPFEQUEHBULBW-UHFFFAOYSA-N</td>\n",
       "      <td>C4 N2 F Cl2 H</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>21114833</td>\n",
       "      <td>8f194a2a74c75da0710ec8912e4e96e9ba04defefffa10...</td>\n",
       "      <td>CCOC(=O)C=CC1(C)COC1</td>\n",
       "      <td>CCOC(=O)C=CC1(C)COC1</td>\n",
       "      <td>InChI=1S/C9H14O3/c1-3-12-8(10)4-5-9(2)6-11-7-9...</td>\n",
       "      <td>QJEHQNNRLPVGTK-UHFFFAOYSA-N</td>\n",
       "      <td>C9 O3 H14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>17210141</td>\n",
       "      <td>c98430fa21241c428faf817a5908ccefc3d2b50d1a74f5...</td>\n",
       "      <td>CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1</td>\n",
       "      <td>CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1</td>\n",
       "      <td>InChI=1S/C16H23NO4/c1-3-21-15(18)9-14(16(2)11-...</td>\n",
       "      <td>BKZXSSLFIIWNGZ-UHFFFAOYSA-N</td>\n",
       "      <td>C16 N O4 H23</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>10725298</td>\n",
       "      <td>686510b6f66eef724309a993d5c6a58540500dc3050ba8...</td>\n",
       "      <td>CCOC(=O)CC(N)C1(C)COC1</td>\n",
       "      <td>CCOC(=O)CC(N)C1(C)COC1</td>\n",
       "      <td>InChI=1S/C9H17NO3/c1-3-13-8(11)4-7(10)9(2)5-12...</td>\n",
       "      <td>XQOYUOGGYHDPNV-UHFFFAOYSA-N</td>\n",
       "      <td>C9 N O3 H17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>131821</td>\n",
       "      <td>27521f2625e5f333cd9b3f4cec4f4d0b352d8ab1ee666a...</td>\n",
       "      <td>[H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1</td>\n",
       "      <td>[H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1</td>\n",
       "      <td>InChI=1S/C13H17ClFN3O3/c1-3-21-10(19)4-9(13(2)...</td>\n",
       "      <td>TUXFEJANEQFTNP-UHFFFAOYSA-N</td>\n",
       "      <td>C13 N3 O3 F Cl H17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>1998278</td>\n",
       "      <td>b2011fcd27ff356463e9add3ae9e98b2a0c626dfad8b8c...</td>\n",
       "      <td>CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1</td>\n",
       "      <td>CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1</td>\n",
       "      <td>InChI=1S/C14H10BrClN2O2S/c1-9-2-4-11(5-3-9)21(...</td>\n",
       "      <td>NTOWWABYYWPKKJ-UHFFFAOYSA-N</td>\n",
       "      <td>C14 N2 O2 S Cl Br H10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>875611</td>\n",
       "      <td>f01e2bc9b9a5781ddb54a36cc761fb779f74dc283d5ed1...</td>\n",
       "      <td>[H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)...</td>\n",
       "      <td>[H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)...</td>\n",
       "      <td>InChI=1S/C18H17ClFN5O3/c1-18(7-28-8-18)13(3-14...</td>\n",
       "      <td>ZTHLEDLDTYYUNO-UHFFFAOYSA-N</td>\n",
       "      <td>C18 N5 O3 F Cl H17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>13708630</td>\n",
       "      <td>a1557b3f177e37270c541f7cc9f64f275a292b4a999282...</td>\n",
       "      <td>[H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3...</td>\n",
       "      <td>[H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3...</td>\n",
       "      <td>InChI=1S/C27H27ClFN5O5S/c1-4-39-23(35)10-22(27...</td>\n",
       "      <td>XGFMUIVGJFMFFH-UHFFFAOYSA-N</td>\n",
       "      <td>C27 N5 O5 F S Cl H27</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>22596334</td>\n",
       "      <td>bc1441aec0e5d7978b2ece27ec3b6160b766d8fe6ccec4...</td>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>InChI=1S/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H</td>\n",
       "      <td>DEDKKOOGYIMMBC-UHFFFAOYSA-N</td>\n",
       "      <td>C6 N2 F Cl2 H</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>21664080</td>\n",
       "      <td>08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2a...</td>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3...</td>\n",
       "      <td>SYILGDLWTPODQG-UHFFFAOYSA-N</td>\n",
       "      <td>C9 N2 H10</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "          id                                      persistent_id  \\\n",
       "0   11812939  c710dad9b60760130e299f43a54abd9a781049d2bca379...   \n",
       "1    7764837  f973c62c68788cfb174527742fa7141486734fe434e663...   \n",
       "2   22798127  05254aa456aab76bfd4915eaae6e856ac60288d01d6037...   \n",
       "3   21664080  08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2a...   \n",
       "4    9165869  dbda28347183c8af83a20552086b4e83a8e1fc72ca8215...   \n",
       "5    3996384  f26b4a13da380718f91b2262768396cbf34970623ecd9f...   \n",
       "6   18015243  45590c377e3c588006efadd8328d47b9eb2e1219742597...   \n",
       "7   10042590  2688505f1816fd8d728403a372070ef2b6317b717d32ab...   \n",
       "8   12896121  343d3af8936adcac22b74c5f8a5550b53da115d56e49d5...   \n",
       "9   16211747  76a5a6af83a4e902a4db1534d6fa8914b4d971e402482b...   \n",
       "10   3996384  f26b4a13da380718f91b2262768396cbf34970623ecd9f...   \n",
       "11  21114833  8f194a2a74c75da0710ec8912e4e96e9ba04defefffa10...   \n",
       "12  17210141  c98430fa21241c428faf817a5908ccefc3d2b50d1a74f5...   \n",
       "13  10725298  686510b6f66eef724309a993d5c6a58540500dc3050ba8...   \n",
       "14    131821  27521f2625e5f333cd9b3f4cec4f4d0b352d8ab1ee666a...   \n",
       "15   1998278  b2011fcd27ff356463e9add3ae9e98b2a0c626dfad8b8c...   \n",
       "16    875611  f01e2bc9b9a5781ddb54a36cc761fb779f74dc283d5ed1...   \n",
       "17  13708630  a1557b3f177e37270c541f7cc9f64f275a292b4a999282...   \n",
       "18  22596334  bc1441aec0e5d7978b2ece27ec3b6160b766d8fe6ccec4...   \n",
       "19  21664080  08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2a...   \n",
       "\n",
       "                                               smiles  \\\n",
       "0   CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(...   \n",
       "1                     CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1   \n",
       "2                    CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1   \n",
       "3                               CC(C)(C#N)C1=NC=CC=C1   \n",
       "4                                         CCOC(=O)CBr   \n",
       "5                                FC1=C(Cl)N=C(Cl)N=C1   \n",
       "6   CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1   \n",
       "7   CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3...   \n",
       "8   CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C...   \n",
       "9   CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C...   \n",
       "10                               FC1=C(Cl)N=C(Cl)N=C1   \n",
       "11                               CCOC(=O)C=CC1(C)COC1   \n",
       "12              CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1   \n",
       "13                             CCOC(=O)CC(N)C1(C)COC1   \n",
       "14      [H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1   \n",
       "15   CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1   \n",
       "16  [H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)...   \n",
       "17  [H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3...   \n",
       "18                            N#CC1=CC(F)=C(Cl)N=C1Cl   \n",
       "19                              CC(C)(C#N)C1=NC=CC=C1   \n",
       "\n",
       "                                         display_name  \\\n",
       "0   CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(...   \n",
       "1                     CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1   \n",
       "2                    CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1   \n",
       "3                               CC(C)(C#N)C1=NC=CC=C1   \n",
       "4                                         CCOC(=O)CBr   \n",
       "5                                FC1=C(Cl)N=C(Cl)N=C1   \n",
       "6   CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1   \n",
       "7   CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3...   \n",
       "8   CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C...   \n",
       "9   CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C...   \n",
       "10                               FC1=C(Cl)N=C(Cl)N=C1   \n",
       "11                               CCOC(=O)C=CC1(C)COC1   \n",
       "12              CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1   \n",
       "13                             CCOC(=O)CC(N)C1(C)COC1   \n",
       "14      [H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1   \n",
       "15   CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1   \n",
       "16  [H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)...   \n",
       "17  [H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3...   \n",
       "18                            N#CC1=CC(F)=C(Cl)N=C1Cl   \n",
       "19                              CC(C)(C#N)C1=NC=CC=C1   \n",
       "\n",
       "                                                inchi  \\\n",
       "0   InChI=1S/C24H20ClFN6O2/c1-24(2,18-5-3-4-6-28-1...   \n",
       "1   InChI=1S/C13H20N2O2/c1-4-17-12(16)9-10(14)13(2...   \n",
       "2   InChI=1S/C13H18N2O2/c1-4-17-12(16)9-10(14)13(2...   \n",
       "3   InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3...   \n",
       "4         InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3   \n",
       "5         InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H   \n",
       "6   InChI=1S/C17H20ClFN4O2/c1-4-25-14(24)9-13(17(2...   \n",
       "7   InChI=1S/C19H22BN3O4S/c1-13-6-8-14(9-7-13)28(2...   \n",
       "8   InChI=1S/C30H30FN7O4S/c1-5-42-26(39)14-25(30(3...   \n",
       "9   InChI=1S/C21H20FN7O2/c1-21(2,15-5-3-4-6-24-15)...   \n",
       "10        InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H   \n",
       "11  InChI=1S/C9H14O3/c1-3-12-8(10)4-5-9(2)6-11-7-9...   \n",
       "12  InChI=1S/C16H23NO4/c1-3-21-15(18)9-14(16(2)11-...   \n",
       "13  InChI=1S/C9H17NO3/c1-3-13-8(11)4-7(10)9(2)5-12...   \n",
       "14  InChI=1S/C13H17ClFN3O3/c1-3-21-10(19)4-9(13(2)...   \n",
       "15  InChI=1S/C14H10BrClN2O2S/c1-9-2-4-11(5-3-9)21(...   \n",
       "16  InChI=1S/C18H17ClFN5O3/c1-18(7-28-8-18)13(3-14...   \n",
       "17  InChI=1S/C27H27ClFN5O5S/c1-4-39-23(35)10-22(27...   \n",
       "18  InChI=1S/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H   \n",
       "19  InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3...   \n",
       "\n",
       "                       inchikey            sum_formula  \n",
       "0   JUPUMSRQQQUOLP-UHFFFAOYSA-N     C24 N6 O2 F Cl H20  \n",
       "1   YSJJRYJLMJLXLU-UHFFFAOYSA-N          C13 N2 O2 H20  \n",
       "2   OPXOXVDSPZXHQT-UHFFFAOYSA-N          C13 N2 O2 H18  \n",
       "3   SYILGDLWTPODQG-UHFFFAOYSA-N              C9 N2 H10  \n",
       "4   PQJJJMRNHATNKG-UHFFFAOYSA-N            C4 O2 Br H7  \n",
       "5   WHPFEQUEHBULBW-UHFFFAOYSA-N          C4 N2 F Cl2 H  \n",
       "6   CXRDUYYPPXCZQP-UHFFFAOYSA-N     C17 N4 O2 F Cl H20  \n",
       "7   ZYPOBLQBYBAHND-UHFFFAOYSA-N      B C19 N3 O4 S H22  \n",
       "8   ATBXPYKLIPAOJP-UHFFFAOYSA-N      C30 N7 O4 F S H30  \n",
       "9   DJGLZZCDMMVHRE-UHFFFAOYSA-N        C21 N7 O2 F H20  \n",
       "10  WHPFEQUEHBULBW-UHFFFAOYSA-N          C4 N2 F Cl2 H  \n",
       "11  QJEHQNNRLPVGTK-UHFFFAOYSA-N              C9 O3 H14  \n",
       "12  BKZXSSLFIIWNGZ-UHFFFAOYSA-N           C16 N O4 H23  \n",
       "13  XQOYUOGGYHDPNV-UHFFFAOYSA-N            C9 N O3 H17  \n",
       "14  TUXFEJANEQFTNP-UHFFFAOYSA-N     C13 N3 O3 F Cl H17  \n",
       "15  NTOWWABYYWPKKJ-UHFFFAOYSA-N  C14 N2 O2 S Cl Br H10  \n",
       "16  ZTHLEDLDTYYUNO-UHFFFAOYSA-N     C18 N5 O3 F Cl H17  \n",
       "17  XGFMUIVGJFMFFH-UHFFFAOYSA-N   C27 N5 O5 F S Cl H27  \n",
       "18  DEDKKOOGYIMMBC-UHFFFAOYSA-N          C6 N2 F Cl2 H  \n",
       "19  SYILGDLWTPODQG-UHFFFAOYSA-N              C9 N2 H10  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "104f83447fba4096b64e018604f28165",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
       "<style>\n",
       "    /* Some CSS to integrate with Jupyter more cleanly */\n",
       "    div.output_subarea {\n",
       "        /* Undo an unfortunate max-width parameter\n",
       "        that causes the output area to be too narrow\n",
       "        on smaller screens. */\n",
       "        max-width: none;\n",
       "\n",
       "        /* Align the table with the content */\n",
       "        padding: 0;\n",
       "\n",
       "        /* Let it breathe */\n",
       "        margin-top: 20px;\n",
       "    }\n",
       "</style>\n",
       "\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "    \n",
       "    \n",
       "    allow=\"clipboard-write\"\n",
       "    \n",
       "    \n",
       "    sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n",
       "    \n",
       "    srcdoc=\"\n",
       "\n",
       "\n",
       "\n",
       "&lt;html lang=&quot;en&quot;&gt;\n",
       "    &lt;head&gt;\n",
       "        &lt;meta charset=&quot;UTF-8&quot; /&gt;\n",
       "        &lt;meta http-equiv=&quot;X-UA-Compatible&quot; content=&quot;IE=edge&quot; /&gt;\n",
       "        &lt;meta name=&quot;viewport&quot; content=&quot;width=device-width, initial-scale=1.0&quot; /&gt;\n",
       "        &lt;title&gt;Document!&lt;/title&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;style&gt;\n",
       "            /**\n",
       " * General styling\n",
       " */\n",
       "body {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "}\n",
       "h1,h2,h3,h4 {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "h1 {\n",
       "    font-size: 26px;\n",
       "}\n",
       "h2 {\n",
       "    font-size: 20px;\n",
       "    font-weight: 400;\n",
       "}\n",
       "h3 {\n",
       "\tfont-size: 16px;\n",
       "}\n",
       "p {\n",
       "    margin: 0 0 10px 0;\n",
       "}\n",
       "\n",
       "\n",
       "/* Remove body margin inside iframe */\n",
       "body.m2g-inside-iframe {\n",
       "    margin: 0;\n",
       "}\n",
       "\n",
       "/* In-cell text */\n",
       "#mols2grid .data:not(.data-img) {\n",
       "    height: 16px;\n",
       "    line-height: 16px;\n",
       "}\n",
       "/* Text truncation */\n",
       "#mols2grid .data {\n",
       "    /* Break text into multiple lines (default for static)... */\n",
       "    word-wrap: normal;\n",
       "\n",
       "    /* ...or truncate it (default for interactive). */\n",
       "    overflow: hidden;\n",
       "    white-space: nowrap;\n",
       "    text-overflow: ellipsis;\n",
       "}\n",
       "\n",
       "\n",
       "/**\n",
       " * Popover\n",
       " * - - -\n",
       " * Note: this is a bootstrap variable which is not namespaced.\n",
       " * To avoid any contamination, we only style it when the\n",
       " * x-placement parameter is set.\n",
       " */\n",
       ".popover[x-placement] {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    background: white;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    font-size: 12px;\n",
       "    padding: 10px;\n",
       "    border-radius: 5px;\n",
       "    box-shadow: 0 0 20px rgba(0,0,0,.15);\n",
       "    user-select: none;\n",
       "}\n",
       ".popover[x-placement] h3 {\n",
       "    margin: 0;\n",
       "}\n",
       ".popover[x-placement] .arrow {\n",
       "    width: 10px;\n",
       "    height: 10px;\n",
       "    background: #fff;\n",
       "    border: solid 1px rgba(0,0,0,.2);\n",
       "    box-sizing: border-box;\n",
       "    position: absolute;\n",
       "    transform-origin: 5px 5px;\n",
       "    clip-path: polygon(0 0, 100% 0, 100% 100%);\n",
       "}\n",
       ".popover[x-placement=&#x27;left&#x27;] .arrow {\n",
       "    transform: rotate(45deg);\n",
       "    top: 50%;\n",
       "    right: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;right&#x27;] .arrow {\n",
       "    transform: rotate(-135deg);\n",
       "    top: 50%;\n",
       "    left: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;top&#x27;] .arrow {\n",
       "    transform: rotate(135deg);\n",
       "    left: 50%;\n",
       "    bottom: -5px;\n",
       "}\n",
       ".popover[x-placement=&#x27;bottom&#x27;] .arrow {\n",
       "    transform: rotate(-45deg);\n",
       "    left: 50%;\n",
       "    top: -5px;\n",
       "}\n",
       "            body {\n",
       "    /* Colors */\n",
       "    --m2g-black: rgba(0,0,0,.75);\n",
       "    --m2g-black-soft: rgba(0,0,0,.35);\n",
       "    --m2g-black-10: rgba(0,0,0,.1);\n",
       "    --m2g-bg: #f6f6f6;\n",
       "    --m2g-border: solid 1px rgba(0,0,0,0.2);\n",
       "    --m2g-hl: #555; /* Highlight color */\n",
       "    --m2g-hl-shadow: inset 0 0 0 1px var(--m2g-hl); /* Inset 1px shadow to make border thicker */\n",
       "    --m2g-blue: #0f62fe;\n",
       "    --m2g-blue-soft: rgba(15,98,254,.2);\n",
       "\n",
       "    /* Icons */\n",
       "    --m2g-icn-triangle: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;rgba(0,0,0,.75)&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-triangle-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;20&quot; fill=&quot;white&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M9.5713 13.285L6.2543 7.757C6.0543 7.424 6.2953 7 6.6823 7L13.3173 7C13.7053 7 13.9463 7.424 13.7453 7.757L10.4283 13.285C10.2343 13.609 9.7653 13.609 9.5713 13.285Z&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    --m2g-icn-cb-white: url(&#x27;data:image/svg+xml;utf8,&lt;svg width=&quot;16&quot; height=&quot;16&quot; viewBox=&quot;0 0 16 16&quot; fill=&quot;none&quot; stroke=&quot;white&quot; stroke-width=&quot;2.5&quot; stroke-linecap=&quot;round&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;&lt;path d=&quot;M4 7.65686L7 10.6569L12.6569 5.00001&quot;/&gt;&lt;/svg&gt;&#x27;);\n",
       "    \n",
       "    /* Border radius */\n",
       "    --m2g-br: 3px;\n",
       "    --m2g-br-l: var(--m2g-br) 0 0 var(--m2g-br); /* Left-only */\n",
       "    --m2g-br-r: 0 var(--m2g-br) var(--m2g-br) 0; /* Right-only */\n",
       "\n",
       "    /* Text */\n",
       "    --m2g-fs: 14px; /* UI font-size */\n",
       "    --m2g-fs-cell: 12px; /* Cell font-size */\n",
       "\n",
       "    /* Transition speeds */\n",
       "    --m2g-trans: 150ms;\n",
       "\n",
       "    /* Layout */\n",
       "    --m2g-h: 40px; /* Form element height */\n",
       "}\n",
       "\n",
       "/* Styling */\n",
       "#mols2grid {\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    font-size: var(--m2g-fs);\n",
       "}\n",
       "\n",
       "/* Fixes */\n",
       "#mols2grid *,\n",
       "#mols2grid *::before,\n",
       "#mols2grid *::after {\n",
       "    box-sizing: border-box;\n",
       "    outline: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-functions {\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row {\n",
       "    flex: 0;\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Individual elements don&#x27;t scale */\n",
       "#mols2grid .m2g-functions .m2g-row &gt; * {\n",
       "    flex: 0 0;\n",
       "    margin-right: 10px;\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-row:last-child &gt; *:last-child {\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Row 1: pagination + gap + sort */\n",
       "#mols2grid .m2g-functions .m2g-row:first-child {\n",
       "    flex: 1; /* Scale */\n",
       "}\n",
       "#mols2grid .m2g-functions .m2g-gap {\n",
       "    /* The gap in between will scale, so the pagination\n",
       "    stays on the left, while the rest moves to the right */\n",
       "    flex: 1;\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Pagination\n",
       " */\n",
       "\n",
       "#mols2grid ul.m2g-pagination {\n",
       "    /* Unset defaults */\n",
       "    list-style-type: none;\n",
       "    margin-block-start: 0;\n",
       "    margin-block-end: 0;\n",
       "    margin-inline-start: 0;\n",
       "    margin-inline-end: 0;\n",
       "    padding-inline-start: 0;\n",
       "\n",
       "    /* Custom */\n",
       "    display: flex;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li {\n",
       "    background: var(--m2g-bg) ;\n",
       "    border: var(--m2g-border);\n",
       "    height: var(--m2g-h);\n",
       "    min-width: calc(var(--m2g-h) + 1px);\n",
       "    position: relative;\n",
       "    user-select: none;\n",
       "    \n",
       "    /* Compensate for double border */\n",
       "    margin-right: -1px;\n",
       "    \n",
       "    /* Center text */\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    min-width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li a {\n",
       "    text-decoration: none;\n",
       "    color: var(--m2g-black);\n",
       "    padding: 0 10px;\n",
       "    width: 100%;\n",
       "    height: var(--m2g-h);\n",
       "    line-height: var(--m2g-h);\n",
       "    text-align: center;\n",
       "    /* Compensate for border so there&#x27;s no gap between click areas  */\n",
       "    margin: 0 -1px;\n",
       "}\n",
       "\n",
       "/* Corner shape */\n",
       "#mols2grid ul.m2g-pagination li:first-child {\n",
       "    border-radius: var(--m2g-br-l);\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li:last-child {\n",
       "    border-radius: var(--m2g-br-r);\n",
       "    margin-right: 0;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid ul.m2g-pagination li:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "    z-index: 1;\n",
       "}\n",
       "\n",
       "/* Active state */\n",
       "#mols2grid ul.m2g-pagination li.active {\n",
       "    background: var(--m2g-hl);\n",
       "    z-index: 1;\n",
       "}\n",
       "#mols2grid ul.m2g-pagination li.active a {\n",
       "    cursor: default;\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "/* Disabled sate */\n",
       "#mols2grid ul.m2g-pagination li.disabled a {\n",
       "    cursor: default;\n",
       "    color: rgba(0,0,0,.25);\n",
       "    pointer-events: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Dropdowns\n",
       " */\n",
       "\n",
       "#mols2grid ::placeholder {\n",
       "    color: var(--m2g-black-soft);\n",
       "}\n",
       "#mols2grid .m2g-dropdown {\n",
       "    height: var(--m2g-h);\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "    position: relative;\n",
       "}\n",
       "#mols2grid .m2g-dropdown select {\n",
       "    -webkit-appearance: none;\n",
       "    -moz-appearance: none;\n",
       "    -ms-appearance: none;\n",
       "    appearance: none;\n",
       "    background: transparent;\n",
       "    border: none;\n",
       "    height: 100%;\n",
       "    padding: 0 13px;\n",
       "    min-width: 0;\n",
       "    max-width: 250px;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "/* Icon */\n",
       "#mols2grid .m2g-dropdown .m2g-icon {\n",
       "    width: 30px;\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    pointer-events: none;\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg:not(.m2g-stroke) {\n",
       "    fill: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-dropdown .m2g-icon svg.m2g-stroke {\n",
       "    stroke: var(--m2g-black);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "/* We hide the native select element because\n",
       " * it is limited in styling. Instead, we display\n",
       " * the selected value in a div. */\n",
       "#mols2grid .m2g-dropdown .m2g-display {\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    right: 0;\n",
       "    top: 0;\n",
       "    bottom: 0;\n",
       "    pointer-events: none;\n",
       "    color: var(--m2g-black);\n",
       "    line-height: var(--m2g-h);\n",
       "    padding: 0 25px 0 13px;\n",
       "\n",
       "    /* Truncate dropdown text */\n",
       "    white-space: nowrap;\n",
       "\ttext-overflow: ellipsis;\n",
       "\toverflow: hidden;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Action dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-actions {\n",
       "    width: var(--m2g-h);\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions select {\n",
       "    opacity: 0;\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-actions .m2g-icon {\n",
       "    width: var(--m2g-h);\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Sort dropdown\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-dropdown.m2g-sort {\n",
       "    flex: 0 0 200px;\n",
       "    width: 200px; /* Needed in addition to flex-basis for small sizes! */\n",
       "    border-radius: var(--m2g-br);\n",
       "    background: var(--m2g-bg);\n",
       "    display: flex;\n",
       "}\n",
       "\n",
       "/* Dropdown */\n",
       "#mols2grid .m2g-dropdown.m2g-sort select {\n",
       "    flex: 1 1;\n",
       "    opacity: 0;\n",
       "    /* padding-right: 70px; Space for &quot;Sort:&quot; */\n",
       "    box-sizing: border-box;\n",
       "}\n",
       "\n",
       "/* Sort order */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-order {\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    flex: 0 0 30px;\n",
       "    height: 100%;\n",
       "    border-left: var(--m2g-border);\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort.m2d-arrow-desc .m2g-order {\n",
       "    transform: rotate(180deg);\n",
       "    border-left: none;\n",
       "    border-right: var(--m2g-border);\n",
       "}\n",
       "\n",
       "/* Display */\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display {\n",
       "    right: 31px;\n",
       "    padding-right: 13px;\n",
       "}\n",
       "#mols2grid .m2g-dropdown.m2g-sort .m2g-display::before {\n",
       "    content: &#x27;Sort: &#x27;;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-display,\n",
       "#mols2grid .m2g-dropdown.m2g-sort:focus-within .m2g-order {\n",
       "    background-color: transparent;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/*\n",
       " * Search bar\n",
       " */\n",
       "\n",
       "#mols2grid .m2g-search-wrap {\n",
       "    height: var(--m2g-h);\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: flex-end;\n",
       "    background: var(--m2g-bg);\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: var(--m2g-br);\n",
       "}\n",
       "#mols2grid .m2g-searchbar {\n",
       "    width: 170px;\n",
       "    height: var(--m2g-h);\n",
       "    padding: 0 13px;\n",
       "    border: none;\n",
       "    color: var(--m2g-black);\n",
       "    cursor: text;\n",
       "    background: transparent;\n",
       "}\n",
       "\n",
       "/* Focus state */\n",
       "#mols2grid .m2g-search-wrap:focus-within {\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Option buttons */\n",
       "#mols2grid .m2g-search-options {\n",
       "    font-size: 12px;\n",
       "    display: flex;\n",
       "    height: calc(1.5em + .75rem);\n",
       "    line-height: calc(1.5em + .75rem);\n",
       "    margin-right: 5px;\n",
       "    border-radius: var(--m2g-br);\n",
       "    color: var(--m2g-black);\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option {\n",
       "    background: var(--m2g-black-10);\n",
       "    padding: 0 13px;\n",
       "    cursor: default;\n",
       "    user-select: none;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:not(.sel) {\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:first-child {\n",
       "    border-radius: 2px 0 0 2px;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option:last-child {\n",
       "    border-radius: 0 2px 2px 0;\n",
       "}\n",
       "#mols2grid .m2g-search-options .m2g-option.sel {\n",
       "    background: var(--m2g-hl);\n",
       "    color: #fff;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#mols2grid .m2g-list {\n",
       "    display: flex;\n",
       "    flex-wrap: wrap;\n",
       "    align-items: flex-start;\n",
       "    justify-content: flex-start;\n",
       "    padding: 1px; /* Compensate for negative padding on cell */\n",
       "    user-select: none;\n",
       "    margin: 0px;\n",
       "    margin-top: 20px;\n",
       "    font-family: &#x27;DejaVu&#x27;, sans-serif;\n",
       "    \n",
       "}\n",
       "\n",
       "/* Cell */\n",
       "#mols2grid .m2g-cell {\n",
       "    border: 1px solid #cccccc;\n",
       "    text-align: center;\n",
       "    vertical-align: top;\n",
       "    font-family: var(--font-family);\n",
       "    padding: 10px;\n",
       "    padding-top: max(10px, 20px);\n",
       "    margin: -1px -1px 0 0;\n",
       "    flex: 1 0 130px;\n",
       "    position: relative;\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    cursor: pointer;\n",
       "    color: var(--m2g-black);\n",
       "    overflow: hidden;\n",
       "    box-sizing: border-box;\n",
       "    background-color: white;\n",
       "}\n",
       "#mols2grid .m2g-cell:focus {\n",
       "    z-index: 1;\n",
       "    border-color: var(--m2g-hl);\n",
       "    box-shadow: var(--m2g-hl-shadow);\n",
       "}\n",
       "\n",
       "/* Phantom cells to maintain grid structure with less results */\n",
       "#mols2grid .m2g-cell.m2g-phantom {\n",
       "    border: none;\n",
       "    pointer-events: none;\n",
       "    height: 0;\n",
       "    padding: 0;\n",
       "}\n",
       "\n",
       "/* Checkbox &amp; ID */\n",
       "#mols2grid .m2g-cb-wrap {\n",
       "    position: absolute;\n",
       "    top: 3px;\n",
       "    left: 3px;\n",
       "    display: flex;\n",
       "    border-radius: 2px;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    padding: 3px;\n",
       "    padding-right: 0;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] {\n",
       "    display: none;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .m2g-cb {\n",
       "\twidth: 16px;\n",
       "\theight: 16px;\n",
       "\tbox-sizing: border-box;\n",
       "\tbackground: #fff;\n",
       "\tborder: var(--m2g-border);\n",
       "\tborder-radius: 2px;\n",
       "    margin-right: 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox]:checked + .m2g-cb {\n",
       "    border: none;\n",
       "    background-color: var(--m2g-blue);\n",
       "    background-image: var(--m2g-icn-cb-white);\n",
       "}\n",
       "#mols2grid .m2g-tooltip {\n",
       "    /* This is a div spanning full cell size where the\n",
       "    tooltip is rendered around, because you can&#x27;t attach\n",
       "    it to the parent due to list.js limitation. */\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    position: absolute;\n",
       "    left: 0;\n",
       "    top: 0;\n",
       "    z-index: -1;\n",
       "    pointer-events: none;\n",
       "    opacity: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell:has(:checked) {\n",
       "    background: #ffd !important; /* Overrides user-set background color */\n",
       "}\n",
       "#mols2grid .data-mols2grid-id-display {\n",
       "    font-size: var(--m2g-fs-cell);\n",
       "    line-height: 16px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap input[type=checkbox] + .data-mols2grid-id-display {\n",
       "    padding: 0 5px 0 5px;\n",
       "}\n",
       "#mols2grid .m2g-cb-wrap .data-name-display {\n",
       "    font-size: var(--m2g-fs);\n",
       "    line-height: 16px;\n",
       "}\n",
       "\n",
       "/* Info + callback button wrap (28px high) */\n",
       "#mols2grid .m2g-cell-actions {\n",
       "    position: absolute;\n",
       "    top: 0;\n",
       "    right: 0;\n",
       "    display: flex;\n",
       "    flex-direction: row;\n",
       "    font-size: 0;\n",
       "    line-height: 0;\n",
       "    \n",
       "    /* background: yellow; */\n",
       "}\n",
       "\n",
       "/* Info button */\n",
       "#mols2grid .m2g-info {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    border-radius: 2px;\n",
       "    line-height: 28px;\n",
       "    font-size: min(14px, 12px);\n",
       "    font-family: Georgia, serif;\n",
       "    font-style: italic;\n",
       "    padding: 0;\n",
       "    text-align: center;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info {\n",
       "    color: #fff;\n",
       "}\n",
       "#mols2grid .m2g-keep-tooltip .m2g-info::before {\n",
       "    content: &#x27;i&#x27;;\n",
       "    width: 18px;\n",
       "    height: 18px;\n",
       "    line-height: 18px;\n",
       "    background: var(--m2g-hl);\n",
       "    position: absolute;\n",
       "    left: 5px;\n",
       "    top: 5px;\n",
       "    border-radius: 9px;\n",
       "}\n",
       "\n",
       "/* Callback button */\n",
       "#mols2grid .m2g-callback {\n",
       "    width: 28px;\n",
       "    height: 28px;\n",
       "    cursor: pointer;\n",
       "}\n",
       "#mols2grid .m2g-callback::after {\n",
       "    content: &#x27;&#x27;;\n",
       "    display: block;\n",
       "    width: 16px;\n",
       "    height: 16px;\n",
       "    margin: 6px;\n",
       "    border: var(--m2g-border);\n",
       "    border-radius: 2px;\n",
       "    background: var(--m2g-bg) var(--m2g-icn-triangle) no-repeat center;\n",
       "    transform: rotate(-90deg);\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#mols2grid .m2g-cell .data-img {\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell img,\n",
       "#mols2grid .m2g-cell svg {\n",
       "    max-width: 100%;\n",
       "    height: auto;\n",
       "    padding: 0;\n",
       "}\n",
       "#mols2grid .m2g-cell svg &gt; rect:first-child {\n",
       "    /* Remove the SVG background */\n",
       "    fill: transparent !important;\n",
       "}\n",
       "\n",
       "/* Text below image */\n",
       ".m2g-copy-blink {\n",
       "    animation: m2g-blink var(--m2g-trans) 3;\n",
       "}\n",
       "@keyframes m2g-blink {\n",
       "    0% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    49% {\n",
       "        opacity: 1;\n",
       "    }\n",
       "    50% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "    100% {\n",
       "        opacity: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* Copyable text */\n",
       ".copy-me {\n",
       "    position: relative;\n",
       "    cursor: pointer;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Modal popup\n",
       " * - - -\n",
       " * Triggered by make_popup_callback()\n",
       " * See https://mols2grid.readthedocs.io/en/latest/notebooks/callbacks.html#Display-a-popup-containing-descriptors\n",
       " */\n",
       "\n",
       "/* Container */\n",
       "#m2g-modal-container {\n",
       "    display: flex;\n",
       "    align-items: center;\n",
       "    justify-content: center;\n",
       "    background: var(--m2g-black-10);\n",
       "    position: fixed;\n",
       "    top: 0;\n",
       "    left: 0;\n",
       "    z-index: 1;\n",
       "    width: 100%;\n",
       "    height: 100%;\n",
       "    \n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transition: opacity var(--m2g-trans) linear;\n",
       "}\n",
       "\n",
       "/* Modal */\n",
       "#m2g-modal {\n",
       "    background: #fff;\n",
       "    border-radius: var(--m2g-br);\n",
       "    box-shadow: 0 0 30px var(--m2g-black-10);\n",
       "    padding: 20px;\n",
       "    position: relative;\n",
       "    max-width: calc(100% - 80px);\n",
       "    max-height: calc(100% - 80px);\n",
       "    display: flex;\n",
       "    flex-direction: column;\n",
       "    min-width: 26px;\n",
       "\n",
       "    /* Transition */\n",
       "    opacity: 0;\n",
       "    transform: translate(0, 5px);\n",
       "    transition: transform var(--m2g-trans) ease-in-out, opacity var(--m2g-trans) linear;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header {\n",
       "    flex: 0 0 26px;\n",
       "    margin-bottom: 10px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 {\n",
       "    margin-bottom: 0;\n",
       "}\n",
       "#m2g-modal .m2g-modal-header h2 + p {\n",
       "    font-size: 15px;\n",
       "}\n",
       "#m2g-modal .m2g-modal-body {\n",
       "    flex: 1;\n",
       "    position: relative;\n",
       "}\n",
       "\n",
       "/* Transition */\n",
       "#m2g-modal-container.show {\n",
       "    opacity: 1;\n",
       "}\n",
       "#m2g-modal-container.show #m2g-modal {\n",
       "    opacity: 1;\n",
       "    transform: translate(0, 0);\n",
       "}\n",
       "\n",
       "/* Header + close btn */\n",
       "#m2g-modal h2 {\n",
       "    line-height: 26px;\n",
       "    padding-right: 40px;\n",
       "    text-transform: capitalize;\n",
       "}\n",
       "#m2g-modal h3 {\n",
       "    \n",
       "}\n",
       "#m2g-modal button.close {\n",
       "    background: transparent;\n",
       "    padding: 0;\n",
       "    color: var(--m2g-black);\n",
       "    font-size: 1.5rem;\n",
       "    width: 40px;\n",
       "    height: 40px;\n",
       "    position: absolute;\n",
       "    top: 13px;\n",
       "    right: 13px;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "/* Image */\n",
       "#m2g-modal .svg-wrap svg {\n",
       "    max-width: 100%;\n",
       "    margin-bottom: 20px;\n",
       "}\n",
       "\n",
       "/* Separator */\n",
       "hr {\n",
       "    width: 100%;\n",
       "    height: 1px;\n",
       "    background: #ddd;\n",
       "    margin: 15px 0;\n",
       "    border: none;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Hover states\n",
       " */\n",
       "@media (hover:hover) {\n",
       "    /* Pagination */\n",
       "    #mols2grid ul.m2g-pagination li:not(.active):not(.disabled):hover {\n",
       "        background: #f0f0f0;\n",
       "        z-index: 1;\n",
       "    }\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        /* Keeping the hover border consiistent */\n",
       "        margin-left: 1px;\n",
       "        border-left: none;\n",
       "        min-width: 40px;\n",
       "    }\n",
       "\n",
       "    /* Dropdowns &amp; search */\n",
       "    #mols2grid .m2g-dropdown:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover,\n",
       "    #mols2grid .m2g-sort:not(:focus-within) .m2g-order:hover {\n",
       "        background-color: #f0f0f0;\n",
       "    }\n",
       "    #mols2grid .m2g-search-wrap:not(:focus-within):hover {\n",
       "        background: #fff;\n",
       "        border-color: rgba(0,0,0,.3);\n",
       "    }\n",
       "    /* Hocus pocus to have separate hover states for dropdown and arrow */\n",
       "    #mols2grid .m2g-dropdown.m2g-sort:not(:focus-within):hover .m2g-order:not(:hover) + .m2g-display {\n",
       "        background-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Search options */\n",
       "    #mols2grid .m2g-search-options .m2g-option:not(.sel):hover {\n",
       "        background: rgba(0,0,0,.15);\n",
       "    }\n",
       "\n",
       "    /* Grid */\n",
       "    /* Note: this is in an ::after pseudo element, so the transparent\n",
       "    hover color plays nice with the cell background color. */\n",
       "    #mols2grid .m2g-cell:hover::after {\n",
       "        content: &#x27;&#x27;;\n",
       "        width: 100%;\n",
       "        height: 100%;\n",
       "        position: absolute;\n",
       "        top: 0;\n",
       "        left: 0;\n",
       "        background-color: rgba(0,0,0,0.05);\n",
       "        pointer-events: none;\n",
       "    }\n",
       "\n",
       "    /* info button */\n",
       "    #mols2grid .m2g-info:hover::before {\n",
       "        content: &#x27;i&#x27;;\n",
       "        color: #fff;\n",
       "        width: 18px;\n",
       "        height: 18px;\n",
       "        line-height: 18px;\n",
       "        background: var(--m2g-hl);\n",
       "        position: absolute;\n",
       "        left: 5px;\n",
       "        top: 5px;\n",
       "        border-radius: 9px;\n",
       "    }\n",
       "    \n",
       "    /* Callback button */\n",
       "    #mols2grid .m2g-callback:hover::after {\n",
       "        background-color: var(--m2g-black);\n",
       "        background-image: var(--m2g-icn-triangle-white);\n",
       "        border-color: transparent;\n",
       "    }\n",
       "\n",
       "    /* Copyable text */\n",
       "    .copy-me:hover {\n",
       "        text-decoration: underline;\n",
       "        text-decoration-color: var(--m2g-blue);\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Responsive behavior.\n",
       " * - - -\n",
       " * Note: container queries won&#x27;t work in older browsers,\n",
       " * but this is purely aesthetical behavior so that&#x27;s ok.\n",
       " * https://caniuse.com/css-container-queries\n",
       " */\n",
       "\n",
       "/* This sets the msg-list div as reference container */\n",
       "#mols2grid {\n",
       "    container-type: inline-size;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Functions section\n",
       " */\n",
       "\n",
       "/* When there&#x27;s not enough space to put everything in one row, we break it into two.\n",
       " * - - -\n",
       " * 870px = pagination 280 + sort 200 + search 300 + menu 40 + (3*10 gap) = 850 + 20 buffer.\n",
       " * Buffer required because the button width inside the search depends on the font.\n",
       " */\n",
       "@container (max-width: 870px) {\n",
       "    #mols2grid .m2g-functions {\n",
       "        flex-direction: column-reverse;\n",
       "        gap: 10px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:last-child {\n",
       "        justify-content: flex-end;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-row:first-child *:last-child {\n",
       "        margin-right: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + sort on one row,\n",
       " * we reduce the sort drodpwon width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    #mols2grid .m2g-functions .m2g-sort {\n",
       "        width: 80px;\n",
       "        flex-basis: 80px;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display {\n",
       "        font-size: 0;\n",
       "        line-height: 0;\n",
       "        padding-right: 0;\n",
       "    }\n",
       "    #mols2grid .m2g-functions .m2g-sort .m2g-display::before {\n",
       "        content: &#x27;Sort&#x27;;\n",
       "        font-size: var(--m2g-fs);\n",
       "        line-height: var(--m2g-h);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for pagination + reduced sort on one row,\n",
       " * we reduce the pagination width.\n",
       " */\n",
       "@container (max-width: 500px) {\n",
       "    /* We&#x27;re overriding min-width from different\n",
       "    locations, including responsive rules */\n",
       "    #mols2grid ul.m2g-pagination li,\n",
       "    #mols2grid ul.m2g-pagination li:last-child,\n",
       "    #mols2grid ul.m2g-pagination li.active + li:hover {\n",
       "        min-width: 0;\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s not enough room for searchbar + menu\n",
       " * we scale down the searchbar to fit the container.\n",
       " */\n",
       "@container (max-width: 370px) {\n",
       "    #mols2grid .m2g-functions .m2g-row .m2g-search-wrap {\n",
       "        flex: 1;\n",
       "    }\n",
       "    #mols2grid .m2g-searchbar {\n",
       "        width: calc(100% - 50px);\n",
       "    }\n",
       "    #mols2grid .m2g-search-options {\n",
       "        width: 50px;\n",
       "    }\n",
       "\n",
       "    /* Collapse options in T/M buttons */\n",
       "    #mols2grid .m2g-search-options .m2g-option {\n",
       "        width: 25px;\n",
       "        text-align: center;\n",
       "        padding: 0;\n",
       "        overflow: hidden;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:first-child::before {\n",
       "        content: &#x27;T\\A&#x27;\n",
       "    }\n",
       "    #mols2grid .m2g-search-options .m2g-option:last-child::before {\n",
       "        content: &#x27;S\\A&#x27;\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Grid\n",
       " */\n",
       "\n",
       "/* When there&#x27;s room for 5 columns, fall back to 4 */\n",
       "@container (min-width: 519px) and (max-width: 779px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 4);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 7-11 columns, fall back to 6 */\n",
       "@container (min-width: 779px) and (max-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 6);\n",
       "    }\n",
       "}\n",
       "\n",
       "/* When there&#x27;s room for 13+ columns, fall back to 12 */\n",
       "@container (min-width: 1559px) {\n",
       "    #mols2grid .m2g-cell {\n",
       "        flex-basis: calc(100% / 12);\n",
       "    }\n",
       "}\n",
       "\n",
       "            /* Custom CSS */\n",
       "            \n",
       "        &lt;/style&gt;\n",
       "        &lt;script src=&quot;https://cdnjs.cloudflare.com/ajax/libs/list.js/2.3.1/list.min.js&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://code.jquery.com/jquery-3.6.0.min.js&quot; integrity=&quot;sha256-/xUj+3OJU5yExlq6GSYGSHk7tPXikynS7ogEvDej/m4=&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "&lt;script src=&quot;https://unpkg.com/@rdkit/rdkit@2022.3.1/Code/MinimalLib/dist/RDKit_minimal.js&quot;&gt;&lt;/script&gt;\n",
       "        &lt;script&gt;\n",
       "    // Set iframe height to fit content.\n",
       "    function fitIframe(iframe) {\n",
       "        // Ignore when there&#x27;s no iframe\n",
       "        if (!iframe) return\n",
       "\n",
       "        // Only fit height when no specific height was given.\n",
       "        if (iframe.getAttribute(&#x27;height&#x27;)) return;\n",
       "\n",
       "        // Initial fit + refit whenever the window width changes.\n",
       "        _fit()\n",
       "        $(window).on(&#x27;resize&#x27;, function() {\n",
       "            if (window.innerWidth != window.prevInnerWidth) {\n",
       "                window.prevInnerWidth = window.innerWidth\n",
       "                _fit();\n",
       "            }\n",
       "        })\n",
       "\n",
       "        // Fit iframe height to content height.\n",
       "        function _fit() {\n",
       "            var height = iframe.contentDocument.body.scrollHeight + 18 + &#x27;px&#x27;;\n",
       "            iframe.style.height = height;\n",
       "        }\n",
       "    }\n",
       "&lt;/script&gt;\n",
       "\n",
       "&lt;!-- prettier-ignore --&gt;\n",
       "&lt;script src=&quot;https://cdn.jsdelivr.net/npm/bootstrap@4.6.0/dist/js/bootstrap.bundle.min.js&quot; integrity=&quot;sha384-Piv4xVNRyMGpqkS2by6br4gNJ7DXjqk09RmUpJ8jgGtD7zP9yug3goQfGII0yAns&quot; crossorigin=&quot;anonymous&quot;&gt;&lt;/script&gt;\n",
       "        \n",
       "        &lt;!-- Custom header --&gt;\n",
       "        \n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/head&gt;\n",
       "    &lt;body class=&quot;m2g-inside-iframe&quot;&gt;\n",
       "\n",
       "\n",
       "\n",
       "        &lt;div id=&quot;mols2grid&quot; class=&quot;grid-default&quot;&gt;\n",
       "            &lt;!-- Pagination &amp; search --&gt;\n",
       "            &lt;div class=&quot;m2g-functions&quot;&gt;\n",
       "                \n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Pagination --&gt;\n",
       "                    &lt;ul class=&quot;m2g-pagination&quot; class=&quot;d-flex&quot;&gt;&lt;/ul&gt;\n",
       "                    &lt;div class=&quot;m2g-gap&quot;&gt;&lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Sort dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-sort&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;mols2grid-id&quot; selected&gt;Index&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-id&quot;&gt;id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-persistent_id&quot;&gt;persistent_id&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-smiles&quot;&gt;smiles&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-display_name&quot;&gt;display_name&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchi&quot;&gt;inchi&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-inchikey&quot;&gt;inchikey&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-sum_formula&quot;&gt;sum_formula&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                            \n",
       "                            &lt;option value=&quot;checkbox&quot;&gt;Selected&lt;/option&gt;\n",
       "                            \n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-order&quot;&gt;&lt;/div&gt;\n",
       "                        &lt;div class=&quot;m2g-display&quot;&gt;\n",
       "                            Index\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "                &lt;div class=&quot;m2g-row&quot;&gt;\n",
       "                    &lt;!-- Search bar --&gt;\n",
       "                    &lt;div class=&quot;m2g-search-wrap&quot;&gt;\n",
       "                        &lt;input\n",
       "                            type=&quot;text&quot;\n",
       "                            class=&quot;m2g-searchbar form-control&quot;\n",
       "                            placeholder=&quot;Search&quot;\n",
       "                            aria-label=&quot;Search&quot;\n",
       "                            aria-describedby=&quot;basic-addon1&quot;\n",
       "                        /&gt;\n",
       "                        &lt;div class=&quot;m2g-search-options&quot;&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-text sel&quot;&gt;Text&lt;/div&gt;\n",
       "                            &lt;div class=&quot;m2g-option m2g-search-smarts&quot;&gt;SMARTS&lt;/div&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "\n",
       "                    &lt;!-- Action dropdown --&gt;\n",
       "                    &lt;div class=&quot;m2g-dropdown m2g-actions&quot;&gt;\n",
       "                        &lt;select&gt;\n",
       "                            &lt;option hidden&gt;-&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-all&quot;&gt;Select all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;select-matching&quot;&gt;Select matching&lt;/option&gt;\n",
       "                            &lt;option value=&quot;unselect-all&quot;&gt;Unselect all&lt;/option&gt;\n",
       "                            &lt;option value=&quot;invert&quot;&gt;Invert&lt;/option&gt;\n",
       "                            &lt;option value=&quot;copy&quot;&gt;Copy to clipboard&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-smiles&quot;&gt;Save SMILES&lt;/option&gt;\n",
       "                            &lt;option value=&quot;save-csv&quot;&gt;Save CSV&lt;/option&gt;\n",
       "                        &lt;/select&gt;\n",
       "                        &lt;div class=&quot;m2g-icon&quot;&gt;\n",
       "                            &lt;svg width=&quot;20&quot; height=&quot;20&quot; viewBox=&quot;0 0 20 20&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot;&gt;\n",
       "                                &lt;path d=&quot;M11.5 4C11.5 4.82843 10.8284 5.5 10 5.5C9.17157 5.5 8.5 4.82843 8.5 4C8.5 3.17157 9.17157 2.5 10 2.5C10.8284 2.5 11.5 3.17157 11.5 4ZM11.5 10C11.5 10.8284 10.8284 11.5 10 11.5C9.17157 11.5 8.5 10.8284 8.5 10C8.5 9.17157 9.17157 8.5 10 8.5C10.8284 8.5 11.5 9.17157 11.5 10ZM10 17.5C10.8284 17.5 11.5 16.8284 11.5 16C11.5 15.1716 10.8284 14.5 10 14.5C9.17157 14.5 8.5 15.1716 8.5 16C8.5 16.8284 9.17157 17.5 10 17.5Z&quot;/&gt;\n",
       "                            &lt;/svg&gt;\n",
       "                        &lt;/div&gt;\n",
       "                    &lt;/div&gt;\n",
       "                &lt;/div&gt;\n",
       "            &lt;/div&gt;\n",
       "\n",
       "            &lt;!-- Grid --&gt;\n",
       "            \n",
       "            &lt;div class=&quot;m2g-list&quot;&gt;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;/div&gt;\n",
       "        &lt;/div&gt;\n",
       "        &lt;script&gt;\n",
       "            // list.js\n",
       "var listObj = new List(&#x27;mols2grid&#x27;, {\n",
       "    listClass: &#x27;m2g-list&#x27;,\n",
       "    valueNames: [{data: [&#x27;mols2grid-id&#x27;]}, &#x27;data-persistent_id&#x27;, &#x27;data-sum_formula&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-img&#x27;, &#x27;data-inchi&#x27;, &#x27;data-display_name&#x27;, &#x27;data-id&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-mols2grid-id-display&#x27;, {attr: &#x27;data-content&#x27;, name: &#x27;m2g-tooltip&#x27;}],\n",
       "    item: &#x27;&lt;div class=&quot;m2g-cell&quot; data-mols2grid-id=&quot;0&quot; tabindex=&quot;0&quot;&gt;&lt;div class=&quot;m2g-cb-wrap&quot;&gt;&lt;input type=&quot;checkbox&quot; tabindex=&quot;-1&quot; class=&quot;position-relative float-left cached_checkbox&quot;&gt;&lt;div class=&quot;m2g-cb&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data-mols2grid-id-display&quot;&gt;&lt;/div&gt;&lt;/div&gt;&lt;div class=&quot;m2g-cell-actions&quot;&gt;&lt;div class=&quot;m2g-info&quot;&gt;i&lt;/div&gt;&lt;/div&gt;&lt;a class=&quot;data data-img&quot;&gt;&lt;/a&gt;&lt;div class=&quot;data data-id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-persistent_id&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-smiles&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-display_name&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchi&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-inchikey&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-sum_formula&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;m2g-tooltip&quot; data-toggle=&quot;popover&quot; data-content=&quot;.&quot;&gt;&lt;/div&gt;&lt;/div&gt;&#x27;,\n",
       "    page: 24,\n",
       "    pagination: {\n",
       "        paginationClass: &quot;m2g-pagination&quot;,\n",
       "        item: &#x27;&lt;li class=&quot;page-item&quot;&gt;&lt;a class=&quot;page page-link&quot; href=&quot;#&quot; onclick=&quot;event.preventDefault()&quot;&gt;&lt;/a&gt;&lt;/li&gt;&#x27;,\n",
       "        innerWindow: 1,\n",
       "        outerWindow: 1,\n",
       "    },\n",
       "});\n",
       "listObj.remove(&quot;mols2grid-id&quot;, &quot;0&quot;);\n",
       "listObj.add([{&quot;data-persistent_id&quot;: &quot;c710dad9b60760130e299f43a54abd9a781049d2bca3791c25aff8fd51a706da&quot;, &quot;data-sum_formula&quot;: &quot;C24 N6 O2 F Cl H20&quot;, &quot;data-inchikey&quot;: &quot;JUPUMSRQQQUOLP-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C24H20ClFN6O2/c1-24(2,18-5-3-4-6-28-18)19(9-20(33)34)31-23-17(26)7-13(10-27)21(32-23)16-12-30-22-15(16)8-14(25)11-29-22/h3-8,11-12,19H,9H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)&quot;, &quot;data-display_name&quot;: &quot;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1&quot;, &quot;data-id&quot;: 11812939, &quot;mols2grid-id&quot;: 0, &quot;data-smiles&quot;: &quot;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1&quot;, &quot;data-mols2grid-id-display&quot;: 0, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;11812939&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;c710dad9b60760130e299f43a54abd9a781049d2bca3791c25aff8fd51a706da&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C24H20ClFN6O2/c1-24(2,18-5-3-4-6-28-18)19(9-20(33)34)31-23-17(26)7-13(10-27)21(32-23)16-12-30-22-15(16)8-14(25)11-29-22/h3-8,11-12,19H,9H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;JUPUMSRQQQUOLP-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C24 N6 O2 F Cl H20&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f973c62c68788cfb174527742fa7141486734fe434e66301611103bd975fcf14&quot;, &quot;data-sum_formula&quot;: &quot;C13 N2 O2 H20&quot;, &quot;data-inchikey&quot;: &quot;YSJJRYJLMJLXLU-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C13H20N2O2/c1-4-17-12(16)9-10(14)13(2,3)11-7-5-6-8-15-11/h5-8,10H,4,9,14H2,1-3H3&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-id&quot;: 7764837, &quot;mols2grid-id&quot;: 1, &quot;data-smiles&quot;: &quot;CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-mols2grid-id-display&quot;: 1, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;7764837&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f973c62c68788cfb174527742fa7141486734fe434e66301611103bd975fcf14&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C13H20N2O2/c1-4-17-12(16)9-10(14)13(2,3)11-7-5-6-8-15-11/h5-8,10H,4,9,14H2,1-3H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;YSJJRYJLMJLXLU-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C13 N2 O2 H20&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;05254aa456aab76bfd4915eaae6e856ac60288d01d60379e8cb61f202839b53b&quot;, &quot;data-sum_formula&quot;: &quot;C13 N2 O2 H18&quot;, &quot;data-inchikey&quot;: &quot;OPXOXVDSPZXHQT-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C13H18N2O2/c1-4-17-12(16)9-10(14)13(2,3)11-7-5-6-8-15-11/h5-9H,4,14H2,1-3H3&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-id&quot;: 22798127, &quot;mols2grid-id&quot;: 2, &quot;data-smiles&quot;: &quot;CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-mols2grid-id-display&quot;: 2, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;22798127&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;05254aa456aab76bfd4915eaae6e856ac60288d01d60379e8cb61f202839b53b&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C13H18N2O2/c1-4-17-12(16)9-10(14)13(2,3)11-7-5-6-8-15-11/h5-9H,4,14H2,1-3H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;OPXOXVDSPZXHQT-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C13 N2 O2 H18&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2ae7d7ae2fe568149ea3&quot;, &quot;data-sum_formula&quot;: &quot;C9 N2 H10&quot;, &quot;data-inchikey&quot;: &quot;SYILGDLWTPODQG-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3-6H,1-2H3&quot;, &quot;data-display_name&quot;: &quot;CC(C)(C#N)C1=NC=CC=C1&quot;, &quot;data-id&quot;: 21664080, &quot;mols2grid-id&quot;: 3, &quot;data-smiles&quot;: &quot;CC(C)(C#N)C1=NC=CC=C1&quot;, &quot;data-mols2grid-id-display&quot;: 3, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;21664080&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2ae7d7ae2fe568149ea3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C#N)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C#N)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3-6H,1-2H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;SYILGDLWTPODQG-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 N2 H10&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;dbda28347183c8af83a20552086b4e83a8e1fc72ca82155b8929e68a353260bb&quot;, &quot;data-sum_formula&quot;: &quot;C4 O2 Br H7&quot;, &quot;data-inchikey&quot;: &quot;PQJJJMRNHATNKG-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)CBr&quot;, &quot;data-id&quot;: 9165869, &quot;mols2grid-id&quot;: 4, &quot;data-smiles&quot;: &quot;CCOC(=O)CBr&quot;, &quot;data-mols2grid-id-display&quot;: 4, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;9165869&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;dbda28347183c8af83a20552086b4e83a8e1fc72ca82155b8929e68a353260bb&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CBr&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CBr&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;PQJJJMRNHATNKG-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C4 O2 Br H7&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f26b4a13da380718f91b2262768396cbf34970623ecd9fb55bf3c182cb82534c&quot;, &quot;data-sum_formula&quot;: &quot;C4 N2 F Cl2 H&quot;, &quot;data-inchikey&quot;: &quot;WHPFEQUEHBULBW-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H&quot;, &quot;data-display_name&quot;: &quot;FC1=C(Cl)N=C(Cl)N=C1&quot;, &quot;data-id&quot;: 3996384, &quot;mols2grid-id&quot;: 5, &quot;data-smiles&quot;: &quot;FC1=C(Cl)N=C(Cl)N=C1&quot;, &quot;data-mols2grid-id-display&quot;: 5, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3996384&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f26b4a13da380718f91b2262768396cbf34970623ecd9fb55bf3c182cb82534c&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;FC1=C(Cl)N=C(Cl)N=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;FC1=C(Cl)N=C(Cl)N=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;WHPFEQUEHBULBW-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C4 N2 F Cl2 H&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;45590c377e3c588006efadd8328d47b9eb2e12197425972a52e07fd5928686e2&quot;, &quot;data-sum_formula&quot;: &quot;C17 N4 O2 F Cl H20&quot;, &quot;data-inchikey&quot;: &quot;CXRDUYYPPXCZQP-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C17H20ClFN4O2/c1-4-25-14(24)9-13(17(2,3)12-7-5-6-8-20-12)22-15-11(19)10-21-16(18)23-15/h5-8,10,13H,4,9H2,1-3H3,(H,21,22,23)&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-id&quot;: 18015243, &quot;mols2grid-id&quot;: 6, &quot;data-smiles&quot;: &quot;CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-mols2grid-id-display&quot;: 6, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;18015243&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;45590c377e3c588006efadd8328d47b9eb2e12197425972a52e07fd5928686e2&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C17H20ClFN4O2/c1-4-25-14(24)9-13(17(2,3)12-7-5-6-8-20-12)22-15-11(19)10-21-16(18)23-15/h5-8,10,13H,4,9H2,1-3H3,(H,21,22,23)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CXRDUYYPPXCZQP-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C17 N4 O2 F Cl H20&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;2688505f1816fd8d728403a372070ef2b6317b717d32abca7b8a0568873ba01a&quot;, &quot;data-sum_formula&quot;: &quot;B C19 N3 O4 S H22&quot;, &quot;data-inchikey&quot;: &quot;ZYPOBLQBYBAHND-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C19H22BN3O4S/c1-13-6-8-14(9-7-13)28(24,25)23-11-16(15-10-21-12-22-17(15)23)20-26-18(2,3)19(4,5)27-20/h6-12H,1-5H3&quot;, &quot;data-display_name&quot;: &quot;CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3=CN=CN=C32)C=C1&quot;, &quot;data-id&quot;: 10042590, &quot;mols2grid-id&quot;: 7, &quot;data-smiles&quot;: &quot;CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3=CN=CN=C32)C=C1&quot;, &quot;data-mols2grid-id-display&quot;: 7, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;10042590&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2688505f1816fd8d728403a372070ef2b6317b717d32abca7b8a0568873ba01a&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3=CN=CN=C32)C=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=CC=C(S(=O)(=O)N2C=C(B3OC(C)(C)C(C)(C)O3)C3=CN=CN=C32)C=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C19H22BN3O4S/c1-13-6-8-14(9-7-13)28(24,25)23-11-16(15-10-21-12-22-17(15)23)20-26-18(2,3)19(4,5)27-20/h6-12H,1-5H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;ZYPOBLQBYBAHND-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;B C19 N3 O4 S H22&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;343d3af8936adcac22b74c5f8a5550b53da115d56e49d57e3fc84173adc23b83&quot;, &quot;data-sum_formula&quot;: &quot;C30 N7 O4 F S H30&quot;, &quot;data-inchikey&quot;: &quot;ATBXPYKLIPAOJP-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C30H30FN7O4S/c1-5-42-26(39)14-25(30(3,4)24-8-6-7-13-33-24)36-28-23(31)16-34-27(37-28)22-17-38(29-21(22)15-32-18-35-29)43(40,41)20-11-9-19(2)10-12-20/h6-13,15-18,25H,5,14H2,1-4H3,(H,34,36,37)&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=C2C=NC=N3)=NC=C1F)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-id&quot;: 12896121, &quot;mols2grid-id&quot;: 8, &quot;data-smiles&quot;: &quot;CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=C2C=NC=N3)=NC=C1F)C(C)(C)C1=NC=CC=C1&quot;, &quot;data-mols2grid-id-display&quot;: 8, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;12896121&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;343d3af8936adcac22b74c5f8a5550b53da115d56e49d57e3fc84173adc23b83&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=C2C=NC=N3)=NC=C1F)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=C2C=NC=N3)=NC=C1F)C(C)(C)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C30H30FN7O4S/c1-5-42-26(39)14-25(30(3,4)24-8-6-7-13-33-24)36-28-23(31)16-34-27(37-28)22-17-38(29-21(22)15-32-18-35-29)43(40,41)20-11-9-19(2)10-12-20/h6-13,15-18,25H,5,14H2,1-4H3,(H,34,36,37)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;ATBXPYKLIPAOJP-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C30 N7 O4 F S H30&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;76a5a6af83a4e902a4db1534d6fa8914b4d971e402482b978202e79a5192a3f6&quot;, &quot;data-sum_formula&quot;: &quot;C21 N7 O2 F H20&quot;, &quot;data-inchikey&quot;: &quot;DJGLZZCDMMVHRE-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C21H20FN7O2/c1-21(2,15-5-3-4-6-24-15)16(7-17(30)31)28-20-14(22)10-26-19(29-20)13-9-25-18-12(13)8-23-11-27-18/h3-6,8-11,16H,7H2,1-2H3,(H,30,31)(H,23,25,27)(H,26,28,29)&quot;, &quot;data-display_name&quot;: &quot;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C=NC=N3)=NC=C1F&quot;, &quot;data-id&quot;: 16211747, &quot;mols2grid-id&quot;: 9, &quot;data-smiles&quot;: &quot;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C=NC=N3)=NC=C1F&quot;, &quot;data-mols2grid-id-display&quot;: 9, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;16211747&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;76a5a6af83a4e902a4db1534d6fa8914b4d971e402482b978202e79a5192a3f6&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C=NC=N3)=NC=C1F&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C=NC=N3)=NC=C1F&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C21H20FN7O2/c1-21(2,15-5-3-4-6-24-15)16(7-17(30)31)28-20-14(22)10-26-19(29-20)13-9-25-18-12(13)8-23-11-27-18/h3-6,8-11,16H,7H2,1-2H3,(H,30,31)(H,23,25,27)(H,26,28,29)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;DJGLZZCDMMVHRE-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C21 N7 O2 F H20&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f26b4a13da380718f91b2262768396cbf34970623ecd9fb55bf3c182cb82534c&quot;, &quot;data-sum_formula&quot;: &quot;C4 N2 F Cl2 H&quot;, &quot;data-inchikey&quot;: &quot;WHPFEQUEHBULBW-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H&quot;, &quot;data-display_name&quot;: &quot;FC1=C(Cl)N=C(Cl)N=C1&quot;, &quot;data-id&quot;: 3996384, &quot;mols2grid-id&quot;: 10, &quot;data-smiles&quot;: &quot;FC1=C(Cl)N=C(Cl)N=C1&quot;, &quot;data-mols2grid-id-display&quot;: 10, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3996384&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f26b4a13da380718f91b2262768396cbf34970623ecd9fb55bf3c182cb82534c&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;FC1=C(Cl)N=C(Cl)N=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;FC1=C(Cl)N=C(Cl)N=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C4HCl2FN2/c5-3-2(7)1-8-4(6)9-3/h1H&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;WHPFEQUEHBULBW-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C4 N2 F Cl2 H&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;8f194a2a74c75da0710ec8912e4e96e9ba04defefffa101132d7ca841e3e552e&quot;, &quot;data-sum_formula&quot;: &quot;C9 O3 H14&quot;, &quot;data-inchikey&quot;: &quot;QJEHQNNRLPVGTK-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H14O3/c1-3-12-8(10)4-5-9(2)6-11-7-9/h4-5H,3,6-7H2,1-2H3&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)C=CC1(C)COC1&quot;, &quot;data-id&quot;: 21114833, &quot;mols2grid-id&quot;: 11, &quot;data-smiles&quot;: &quot;CCOC(=O)C=CC1(C)COC1&quot;, &quot;data-mols2grid-id-display&quot;: 11, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;21114833&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;8f194a2a74c75da0710ec8912e4e96e9ba04defefffa101132d7ca841e3e552e&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)C=CC1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)C=CC1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H14O3/c1-3-12-8(10)4-5-9(2)6-11-7-9/h4-5H,3,6-7H2,1-2H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;QJEHQNNRLPVGTK-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 O3 H14&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;c98430fa21241c428faf817a5908ccefc3d2b50d1a74f5ab867a62fb094f4676&quot;, &quot;data-sum_formula&quot;: &quot;C16 N O4 H23&quot;, &quot;data-inchikey&quot;: &quot;BKZXSSLFIIWNGZ-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C16H23NO4/c1-3-21-15(18)9-14(16(2)11-20-12-16)17(19)10-13-7-5-4-6-8-13/h4-8,14,19H,3,9-12H2,1-2H3&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1&quot;, &quot;data-id&quot;: 17210141, &quot;mols2grid-id&quot;: 12, &quot;data-smiles&quot;: &quot;CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1&quot;, &quot;data-mols2grid-id-display&quot;: 12, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;17210141&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;c98430fa21241c428faf817a5908ccefc3d2b50d1a74f5ab867a62fb094f4676&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C16H23NO4/c1-3-21-15(18)9-14(16(2)11-20-12-16)17(19)10-13-7-5-4-6-8-13/h4-8,14,19H,3,9-12H2,1-2H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;BKZXSSLFIIWNGZ-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C16 N O4 H23&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;686510b6f66eef724309a993d5c6a58540500dc3050ba8c3d1568d6368f4f517&quot;, &quot;data-sum_formula&quot;: &quot;C9 N O3 H17&quot;, &quot;data-inchikey&quot;: &quot;XQOYUOGGYHDPNV-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H17NO3/c1-3-13-8(11)4-7(10)9(2)5-12-6-9/h7H,3-6,10H2,1-2H3&quot;, &quot;data-display_name&quot;: &quot;CCOC(=O)CC(N)C1(C)COC1&quot;, &quot;data-id&quot;: 10725298, &quot;mols2grid-id&quot;: 13, &quot;data-smiles&quot;: &quot;CCOC(=O)CC(N)C1(C)COC1&quot;, &quot;data-mols2grid-id-display&quot;: 13, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;10725298&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;686510b6f66eef724309a993d5c6a58540500dc3050ba8c3d1568d6368f4f517&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(N)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CCOC(=O)CC(N)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H17NO3/c1-3-13-8(11)4-7(10)9(2)5-12-6-9/h7H,3-6,10H2,1-2H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;XQOYUOGGYHDPNV-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 N O3 H17&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;27521f2625e5f333cd9b3f4cec4f4d0b352d8ab1ee666a9b72957dd2fa4fbbbb&quot;, &quot;data-sum_formula&quot;: &quot;C13 N3 O3 F Cl H17&quot;, &quot;data-inchikey&quot;: &quot;TUXFEJANEQFTNP-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C13H17ClFN3O3/c1-3-21-10(19)4-9(13(2)6-20-7-13)17-11-8(15)5-16-12(14)18-11/h5,9H,3-4,6-7H2,1-2H3,(H,16,17,18)&quot;, &quot;data-display_name&quot;: &quot;[H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1&quot;, &quot;data-id&quot;: 131821, &quot;mols2grid-id&quot;: 14, &quot;data-smiles&quot;: &quot;[H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1&quot;, &quot;data-mols2grid-id-display&quot;: 14, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;131821&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;27521f2625e5f333cd9b3f4cec4f4d0b352d8ab1ee666a9b72957dd2fa4fbbbb&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;[H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;[H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C13H17ClFN3O3/c1-3-21-10(19)4-9(13(2)6-20-7-13)17-11-8(15)5-16-12(14)18-11/h5,9H,3-4,6-7H2,1-2H3,(H,16,17,18)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;TUXFEJANEQFTNP-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C13 N3 O3 F Cl H17&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;b2011fcd27ff356463e9add3ae9e98b2a0c626dfad8b8c5e268e83ca91d81170&quot;, &quot;data-sum_formula&quot;: &quot;C14 N2 O2 S Cl Br H10&quot;, &quot;data-inchikey&quot;: &quot;NTOWWABYYWPKKJ-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C14H10BrClN2O2S/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18/h2-8H,1H3&quot;, &quot;data-display_name&quot;: &quot;CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1&quot;, &quot;data-id&quot;: 1998278, &quot;mols2grid-id&quot;: 15, &quot;data-smiles&quot;: &quot;CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1&quot;, &quot;data-mols2grid-id-display&quot;: 15, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1998278&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;b2011fcd27ff356463e9add3ae9e98b2a0c626dfad8b8c5e268e83ca91d81170&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C14H10BrClN2O2S/c1-9-2-4-11(5-3-9)21(19,20)18-8-13(15)12-6-10(16)7-17-14(12)18/h2-8H,1H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;NTOWWABYYWPKKJ-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C14 N2 O2 S Cl Br H10&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;f01e2bc9b9a5781ddb54a36cc761fb779f74dc283d5ed176cbb56ab8c1ec6b9a&quot;, &quot;data-sum_formula&quot;: &quot;C18 N5 O3 F Cl H17&quot;, &quot;data-inchikey&quot;: &quot;ZTHLEDLDTYYUNO-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C18H17ClFN5O3/c1-18(7-28-8-18)13(3-14(26)27)24-17-12(20)6-23-16(25-17)11-5-22-15-10(11)2-9(19)4-21-15/h2,4-6,13H,3,7-8H2,1H3,(H,21,22)(H,26,27)(H,23,24,25)&quot;, &quot;data-display_name&quot;: &quot;[H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)C=N2)C2=CC(Cl)=CN=C21&quot;, &quot;data-id&quot;: 875611, &quot;mols2grid-id&quot;: 16, &quot;data-smiles&quot;: &quot;[H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)C=N2)C2=CC(Cl)=CN=C21&quot;, &quot;data-mols2grid-id-display&quot;: 16, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;875611&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;f01e2bc9b9a5781ddb54a36cc761fb779f74dc283d5ed176cbb56ab8c1ec6b9a&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;[H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)C=N2)C2=CC(Cl)=CN=C21&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;[H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)C=N2)C2=CC(Cl)=CN=C21&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C18H17ClFN5O3/c1-18(7-28-8-18)13(3-14(26)27)24-17-12(20)6-23-16(25-17)11-5-22-15-10(11)2-9(19)4-21-15/h2,4-6,13H,3,7-8H2,1H3,(H,21,22)(H,26,27)(H,23,24,25)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;ZTHLEDLDTYYUNO-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C18 N5 O3 F Cl H17&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;a1557b3f177e37270c541f7cc9f64f275a292b4a9992828793f14f71c96434fc&quot;, &quot;data-sum_formula&quot;: &quot;C27 N5 O5 F S Cl H27&quot;, &quot;data-inchikey&quot;: &quot;XGFMUIVGJFMFFH-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C27H27ClFN5O5S/c1-4-39-23(35)10-22(27(3)14-38-15-27)32-25-21(29)12-30-24(33-25)20-13-34(26-19(20)9-17(28)11-31-26)40(36,37)18-7-5-16(2)6-8-18/h5-9,11-13,22H,4,10,14-15H2,1-3H3,(H,30,32,33)&quot;, &quot;data-display_name&quot;: &quot;[H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=NC=C(Cl)C=C23)=N1)C(CC(=O)OCC)C1(C)COC1&quot;, &quot;data-id&quot;: 13708630, &quot;mols2grid-id&quot;: 17, &quot;data-smiles&quot;: &quot;[H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=NC=C(Cl)C=C23)=N1)C(CC(=O)OCC)C1(C)COC1&quot;, &quot;data-mols2grid-id-display&quot;: 17, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;13708630&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;a1557b3f177e37270c541f7cc9f64f275a292b4a9992828793f14f71c96434fc&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;[H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=NC=C(Cl)C=C23)=N1)C(CC(=O)OCC)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;[H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=NC=C(Cl)C=C23)=N1)C(CC(=O)OCC)C1(C)COC1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C27H27ClFN5O5S/c1-4-39-23(35)10-22(27(3)14-38-15-27)32-25-21(29)12-30-24(33-25)20-13-34(26-19(20)9-17(28)11-31-26)40(36,37)18-7-5-16(2)6-8-18/h5-9,11-13,22H,4,10,14-15H2,1-3H3,(H,30,32,33)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;XGFMUIVGJFMFFH-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C27 N5 O5 F S Cl H27&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;bc1441aec0e5d7978b2ece27ec3b6160b766d8fe6ccec4934fb03d41c18e9fd2&quot;, &quot;data-sum_formula&quot;: &quot;C6 N2 F Cl2 H&quot;, &quot;data-inchikey&quot;: &quot;DEDKKOOGYIMMBC-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H&quot;, &quot;data-display_name&quot;: &quot;N#CC1=CC(F)=C(Cl)N=C1Cl&quot;, &quot;data-id&quot;: 22596334, &quot;mols2grid-id&quot;: 18, &quot;data-smiles&quot;: &quot;N#CC1=CC(F)=C(Cl)N=C1Cl&quot;, &quot;data-mols2grid-id-display&quot;: 18, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;22596334&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;bc1441aec0e5d7978b2ece27ec3b6160b766d8fe6ccec4934fb03d41c18e9fd2&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;N#CC1=CC(F)=C(Cl)N=C1Cl&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;N#CC1=CC(F)=C(Cl)N=C1Cl&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C6HCl2FN2/c7-5-3(2-10)1-4(9)6(8)11-5/h1H&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;DEDKKOOGYIMMBC-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C6 N2 F Cl2 H&lt;/span&gt;&quot;}, {&quot;data-persistent_id&quot;: &quot;08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2ae7d7ae2fe568149ea3&quot;, &quot;data-sum_formula&quot;: &quot;C9 N2 H10&quot;, &quot;data-inchikey&quot;: &quot;SYILGDLWTPODQG-UHFFFAOYSA-N&quot;, &quot;data-img&quot;: null, &quot;data-inchi&quot;: &quot;InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3-6H,1-2H3&quot;, &quot;data-display_name&quot;: &quot;CC(C)(C#N)C1=NC=CC=C1&quot;, &quot;data-id&quot;: 21664080, &quot;mols2grid-id&quot;: 19, &quot;data-smiles&quot;: &quot;CC(C)(C#N)C1=NC=CC=C1&quot;, &quot;data-mols2grid-id-display&quot;: 19, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;21664080&lt;/span&gt;&lt;br&gt;&lt;strong&gt;persistent_id&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;08743344ce06860ead6974eb4bcc45c21a9fb77bce9e2ae7d7ae2fe568149ea3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;smiles&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C#N)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;display_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)(C#N)C1=NC=CC=C1&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchi&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;InChI=1S/C9H10N2/c1-9(2,7-10)8-5-3-4-6-11-8/h3-6H,1-2H3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;inchikey&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;SYILGDLWTPODQG-UHFFFAOYSA-N&lt;/span&gt;&lt;br&gt;&lt;strong&gt;sum_formula&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C9 N2 H10&lt;/span&gt;&quot;}]);\n",
       "\n",
       "\n",
       "// filter\n",
       "if (window.parent.mols2grid_lists === undefined) {\n",
       "    window.parent.mols2grid_lists = {};\n",
       "}\n",
       "window.parent.mols2grid_lists[&quot;default&quot;] = listObj;\n",
       "\n",
       "\n",
       "// selection\n",
       "class MolStorage extends Map {\n",
       "    multi_set(_id, _smiles) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.set(_id[i], _smiles[i])\n",
       "        }\n",
       "    }\n",
       "    multi_del(_id) {\n",
       "        for (let i = 0; i &lt; _id.length; i++) {\n",
       "            this.delete(_id[i])\n",
       "        }\n",
       "    }\n",
       "    to_dict() {\n",
       "        var content = &#x27;{&#x27;\n",
       "        for (let [key, value] of this) {\n",
       "            content += key + &#x27;:&#x27; + JSON.stringify(value) + &#x27;,&#x27;\n",
       "        }\n",
       "        content = content.length &gt; 1 ? content.slice(0, -1) : content\n",
       "        content += &#x27;}&#x27;\n",
       "        return content\n",
       "    }\n",
       "    to_keys() {\n",
       "        var content = []\n",
       "        for (let [key] of this) {\n",
       "            content.push(key)\n",
       "        }\n",
       "        return content\n",
       "    }\n",
       "    download_smi(fileName, allItems) {\n",
       "        var content = &#x27;&#x27;\n",
       "\n",
       "        if (allItems) {\n",
       "            // Gather all smiles\n",
       "            for (var item of allItems) {\n",
       "                var smiles = item.values()[&#x27;data-SMILES&#x27;]\n",
       "                var id = item.values()[&#x27;mols2grid-id&#x27;]\n",
       "                content += smiles + &#x27; &#x27; + id + &#x27;\\n&#x27;\n",
       "            }\n",
       "        } else {\n",
       "            // Gather selected smiles\n",
       "            for (let [key, value] of this) {\n",
       "                content += value + &#x27; &#x27; + key + &#x27;\\n&#x27;\n",
       "            }\n",
       "        }\n",
       "\n",
       "        var a = document.createElement(&#x27;a&#x27;)\n",
       "        var file = new Blob([content], { type: &#x27;text/plain&#x27; })\n",
       "        a.href = URL.createObjectURL(file)\n",
       "        a.download = fileName\n",
       "        a.click()\n",
       "        a.remove()\n",
       "    }\n",
       "}\n",
       "var SELECTION = new MolStorage();\n",
       "\n",
       "\n",
       "\n",
       "// kernel\n",
       "function add_selection(grid_id, _id, smiles) {\n",
       "    SELECTION.multi_set(_id, smiles);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "function del_selection(grid_id, _id) {\n",
       "    SELECTION.multi_del(_id);\n",
       "    let model = window.parent[&quot;_MOLS2GRID_&quot; + grid_id];\n",
       "    if (model) {\n",
       "        model.set(&quot;selection&quot;, SELECTION.to_dict());\n",
       "        model.save_changes();\n",
       "    }\n",
       "}\n",
       "if (window.parent.IPython !== undefined) {\n",
       "    // Jupyter notebook\n",
       "    var kernel_env = &quot;jupyter&quot;;\n",
       "} else if (window.parent.google !== undefined) {\n",
       "    // Google colab\n",
       "    var kernel_env = &quot;colab&quot;;\n",
       "} else {\n",
       "    var kernel_env = null;\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// sort\n",
       "var sortField = &#x27;mols2grid-id&#x27;\n",
       "var sortOrder = &#x27;asc&#x27;\n",
       "\n",
       "// Sort dropdown\n",
       "$(&#x27;#mols2grid .m2g-sort select&#x27;).change(sort)\n",
       "\n",
       "// Sort order\n",
       "$(&#x27;#mols2grid .m2g-order&#x27;).click(flipSort)\n",
       "\n",
       "function sort(e) {\n",
       "    if (e) {\n",
       "        sortField = e.target.value\n",
       "        var selectedOption = e.target.options[e.target.selectedIndex]\n",
       "        var sortFieldDisplay = selectedOption.text\n",
       "    }\n",
       "\n",
       "    // Sort\n",
       "    if (sortField == &#x27;checkbox&#x27;) {\n",
       "        listObj.sort(&#x27;mols2grid-id&#x27;, {order: sortOrder, sortFunction: checkboxSort})\n",
       "    } else {\n",
       "        listObj.sort(sortField, {order: sortOrder, sortFunction: mols2gridSortFunction})\n",
       "    }\n",
       "\n",
       "    // Update UI.\n",
       "    $(this).parent().find(&#x27;.m2g-display&#x27;).text(sortFieldDisplay)\n",
       "}\n",
       "\n",
       "// prettier-ignore\n",
       "function flipSort() {\n",
       "    $(this).parent().removeClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sortOrder = sortOrder === &#x27;desc&#x27; ? &#x27;asc&#x27; : &#x27;desc&#x27;\n",
       "    $(this).parent().addClass(&#x27;m2d-arrow-&#x27; + sortOrder)\n",
       "    sort()\n",
       "}\n",
       "\n",
       "function mols2gridSortFunction(itemA, itemB, options) {\n",
       "    var x = itemA.values()[options.valueName]\n",
       "    var y = itemB.values()[options.valueName]\n",
       "    if (typeof x === &#x27;number&#x27;) {\n",
       "        if (isFinite(x - y)) {\n",
       "            return x - y\n",
       "        } else {\n",
       "            return isFinite(x) ? -1 : 1\n",
       "        }\n",
       "    } else {\n",
       "        x = x ? x.toLowerCase() : x\n",
       "        y = y ? y.toLowerCase() : y\n",
       "        return x &lt; y ? -1 : x &gt; y ? 1 : 0\n",
       "    }\n",
       "}\n",
       "function checkboxSort(itemA, itemB, options) {\n",
       "    if (itemA.elm !== undefined) {\n",
       "        var checkedA = itemA.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "        if (itemB.elm !== undefined) {\n",
       "            var checkedB = itemB.elm.querySelector(&#x27;input[type=checkbox]&#x27;).checked\n",
       "            if (checkedA &amp;&amp; !checkedB) {\n",
       "                return -1\n",
       "            } else if (!checkedA &amp;&amp; checkedB) {\n",
       "                return 1\n",
       "            } else {\n",
       "                return 0\n",
       "            }\n",
       "        } else {\n",
       "            return -1\n",
       "        }\n",
       "    } else if (itemB.elm !== undefined) {\n",
       "        return 1\n",
       "    } else {\n",
       "        return 0\n",
       "    }\n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "// tooltips\n",
       "$.fn.tooltip.Constructor.Default.whiteList.span = [&#x27;style&#x27;]\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    $(function () {\n",
       "        // Hide previous popovers.\n",
       "        $(&#x27;#mols2grid a.page-link&#x27;).click(function(e) {\n",
       "            $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        });\n",
       "        // Create new popover.\n",
       "        $(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover({\n",
       "            placement: &#x27;auto&#x27;,\n",
       "            trigger: &#x27;manual&#x27;,\n",
       "            html: true,\n",
       "            sanitize: false,\n",
       "        });\n",
       "    })\n",
       "});\n",
       "\n",
       "\n",
       "// grid interactions (select, click, tooltip, key events)\n",
       "// Check if selection UI is supported.\n",
       "var supportSelection = eval(&#x27;True&#x27;.toLowerCase());\n",
       "\n",
       "listObj.on(&quot;updated&quot;, initInteraction);\n",
       "\n",
       "// (Re)initialiuze all grid interaction every time the grid changes.\n",
       "function initInteraction(list) {\n",
       "    initCellClick()\n",
       "    initToolTip()\n",
       "    initKeyboard()\n",
       "    if (supportSelection) initCheckbox()\n",
       "\n",
       "\n",
       "    // Hide pagination if there is only one page.\n",
       "    if (listObj.matchingItems.length &lt;= listObj.page) {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).hide()\n",
       "    } else {\n",
       "        $(&#x27;#mols2grid .m2g-pagination&#x27;).show()\n",
       "    }\n",
       "\n",
       "    // Add a bunch of phantom cells.\n",
       "    // These are used as filler to make sure that\n",
       "    // no grid cells need to be resized when there&#x27;s\n",
       "    // not enough results to fill the row.\n",
       "    $(&#x27;#mols2grid .m2g-list&#x27;).append(&#x27;&lt;div class=&quot;m2g-cell m2g-phantom&quot;&gt;&lt;/div&gt;&#x27;.repeat(11));\n",
       "}\n",
       "\n",
       "// Cell click handler.\n",
       "function initCellClick() {\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;click&#x27;).click(function(e) {\n",
       "        if ($(e.target).hasClass(&#x27;m2g-info&#x27;) || $(e.target).is(&#x27;:checkbox&#x27;)) {\n",
       "            // Info button / Checkbox --&gt; do nothing.\n",
       "        } else if ($(e.target).is(&#x27;div&#x27;) &amp;&amp; $(e.target).hasClass(&#x27;data&#x27;)) {\n",
       "            // Data string --&gt; copy text.\n",
       "            copyOnClick(e.target)\n",
       "        } else if ($(e.target).hasClass(&#x27;m2g-callback&#x27;)) {\n",
       "            // Callback button.\n",
       "            onCallbackButtonClick(e.target)\n",
       "        } else {\n",
       "            // Outside checkbox --&gt; toggle the checkbox.\n",
       "            if (supportSelection) {\n",
       "                var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "                chkbox.checked = !chkbox.checked\n",
       "                $(chkbox).trigger(&#x27;change&#x27;)\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Store an element&#x27;s text content in the clipboard.\n",
       "function copyOnClick(target) {\n",
       "    var text = $(target).text()\n",
       "    navigator.clipboard.writeText(text)\n",
       "\n",
       "    // Blink the cell to indicate that the text was copied.\n",
       "    $(target).addClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    setTimeout(function() {\n",
       "        $(target).removeClass(&#x27;m2g-copy-blink&#x27;)\n",
       "    }, 450)\n",
       "}\n",
       "\n",
       "// Keyboard actions.\n",
       "function initKeyboard() {\n",
       "    // Disable scroll when pressing UP/DOWN arrows\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keydown&#x27;).keydown(function(e) {\n",
       "        if (e.which == 38 || e.which == 40) {\n",
       "            e.preventDefault()\n",
       "        }\n",
       "    })\n",
       "\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).off(&#x27;keyup&#x27;).keyup(function(e) {\n",
       "        var chkbox = $(this).find(&#x27;input:checkbox&#x27;)[0]\n",
       "        if (e.which == 13) {\n",
       "            // ENTER: toggle\n",
       "            chkbox.checked = !chkbox.checked\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 27 || e.which == 8) {\n",
       "            // ESC/BACKSPACE: unselect\n",
       "            chkbox.checked = false\n",
       "            $(chkbox).trigger(&#x27;change&#x27;)\n",
       "        } else if (e.which == 37) {\n",
       "            // LEFT\n",
       "            $(this).prev().focus()\n",
       "        } else if (e.which == 39) {\n",
       "            // RIGHT\n",
       "            $(this).next().focus()\n",
       "        } else if (e.which == 38 || e.which == 40) {\n",
       "            var containerWidth = $(this).parent().outerWidth()\n",
       "            var cellWidth = $(this).outerWidth() + parseInt($(this).css(&#x27;marginLeft&#x27;)) * 2\n",
       "            var columns = Math.round(containerWidth / cellWidth)\n",
       "            var index = $(this).index()\n",
       "            if (e.which == 38) {\n",
       "                // UP\n",
       "                var indexAbove = Math.max(index - columns, 0)\n",
       "                $(this).parent().children().eq(indexAbove).focus()\n",
       "            } else if (e.which == 40) {\n",
       "                // DOWN    \n",
       "                var total = $(this).parent().children().length\n",
       "                var indexBelow = Math.min(index + columns, total)\n",
       "                $(this).parent().children().eq(indexBelow).focus()\n",
       "            }\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Show tooltip when hovering the info icon.\n",
       "function initToolTip() {\n",
       "    $(&#x27;#mols2grid .m2g-info&#x27;).off(&#x27;mouseenter&#x27;).off(&#x27;mouseleave&#x27;).off(&#x27;click&#x27;).mouseenter(function() {\n",
       "        // Show on enter\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        $(&#x27;body &gt; .popover&#x27;).click(function(e) {\n",
       "            if ($(e.target).hasClass(&#x27;copy-me&#x27;)) {\n",
       "                copyOnClick(e.target)\n",
       "            } else if ($(e.target).is(&#x27;button&#x27;)) {\n",
       "                \n",
       "            }\n",
       "        })\n",
       "    }).mouseleave(function() {\n",
       "        // Hide on leave, unless sticky.\n",
       "        if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    }).click(function() {\n",
       "        // Toggle sticky on click.\n",
       "        $(this).closest(&#x27;.m2g-cell&#x27;).toggleClass(&#x27;m2g-keep-tooltip&#x27;)\n",
       "\n",
       "        // Hide tooltip when sticky was turned off.\n",
       "        if ($(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;show&#x27;)\n",
       "        } else if (!$(this).closest(&#x27;.m2g-cell&#x27;).hasClass(&#x27;m2g-keep-tooltip&#x27;)) {\n",
       "            $(this).closest(&#x27;.m2g-cell&#x27;).find(&#x27;.m2g-tooltip[data-toggle=&quot;popover&quot;]&#x27;).popover(&#x27;hide&#x27;)\n",
       "        }\n",
       "    })\n",
       "}\n",
       "\n",
       "// Update selection on checkbox click.\n",
       "function initCheckbox() {\n",
       "    $(&quot;input:checkbox&quot;).off(&#x27;change&#x27;).change(function() {\n",
       "        var _id = parseInt($(this).closest(&quot;.m2g-cell&quot;).attr(&quot;data-mols2grid-id&quot;));\n",
       "        if (this.checked) {\n",
       "            var _smiles = $($(this).closest(&quot;.m2g-cell&quot;).children(&quot;.data-smiles&quot;)[0]).text();\n",
       "            add_selection(&quot;default&quot;, [_id], [_smiles]);\n",
       "        } else {\n",
       "            del_selection(&quot;default&quot;, [_id]);\n",
       "        }\n",
       "    });\n",
       "}\n",
       "\n",
       "// Callback button\n",
       "function onCallbackButtonClick(target) {\n",
       "    var data = {}\n",
       "    data[&quot;mols2grid-id&quot;] = parseInt($(target).closest(&quot;.m2g-cell&quot;)\n",
       "                                            .attr(&quot;data-mols2grid-id&quot;));\n",
       "    data[&quot;img&quot;] = $(target).parent().siblings(&quot;.data-img&quot;).eq(0).get(0).innerHTML;\n",
       "    $(target).parent().siblings(&quot;.data&quot;).not(&quot;.data-img&quot;).each(function() {\n",
       "        let name = this.className.split(&quot; &quot;)\n",
       "            .filter(cls =&gt; cls.startsWith(&quot;data-&quot;))[0]\n",
       "            .substring(5);\n",
       "        data[name] = this.innerHTML;\n",
       "    });\n",
       "\n",
       "    \n",
       "    // Call custom js callback.\n",
       "    None\n",
       "    \n",
       "}\n",
       "\n",
       "\n",
       "\n",
       "/**\n",
       " * Actions\n",
       " */\n",
       "\n",
       "// Listen to action dropdown.\n",
       "$(&#x27;#mols2grid .m2g-actions select&#x27;).change(function(e) {\n",
       "    var val = e.target.value\n",
       "    switch(val) {\n",
       "        case &#x27;select-all&#x27;:\n",
       "            selectAll()\n",
       "            break\n",
       "        case &#x27;select-matching&#x27;:\n",
       "            selectMatching()\n",
       "            break\n",
       "        case &#x27;unselect-all&#x27;:\n",
       "            unselectAll()\n",
       "            break\n",
       "        case &#x27;invert&#x27;:\n",
       "            invertSelection()\n",
       "            break\n",
       "        case &#x27;copy&#x27;:\n",
       "            copy()\n",
       "            break\n",
       "        case &#x27;save-smiles&#x27;:\n",
       "            saveSmiles()\n",
       "            break\n",
       "        case &#x27;save-csv&#x27;:\n",
       "            saveCSV()\n",
       "            break\n",
       "    }\n",
       "    $(this).val(&#x27;&#x27;) // Reset dropdown\n",
       "})\n",
       "\n",
       "// Check all.\n",
       "function selectAll(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "\n",
       "// Check matching.\n",
       "function selectMatching(e) {\n",
       "    var _id = [];\n",
       "    var _smiles = [];\n",
       "    listObj.matchingItems.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = true;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "    });\n",
       "    add_selection(&quot;default&quot;, _id, _smiles);\n",
       "};\n",
       "\n",
       "// Uncheck all.\n",
       "function unselectAll(e) {\n",
       "    var _id = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "        } else {\n",
       "            item.show()\n",
       "            item.elm.getElementsByTagName(&quot;input&quot;)[0].checked = false;\n",
       "            item.hide()\n",
       "        }\n",
       "        _id.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id);\n",
       "};\n",
       "\n",
       "// Invert selection.\n",
       "function invertSelection(e) {\n",
       "    var _id_add = [];\n",
       "    var _id_del = [];\n",
       "    var _smiles = [];\n",
       "    listObj.items.forEach(function (item) {\n",
       "        if (item.elm) {\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "        } else {\n",
       "            item.show()\n",
       "            var chkbox = item.elm.getElementsByTagName(&quot;input&quot;)[0]\n",
       "            chkbox.checked = !chkbox.checked;\n",
       "            item.hide()\n",
       "        }\n",
       "        if (chkbox.checked) {\n",
       "            _id_add.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "            _smiles.push(item.values()[&quot;data-smiles&quot;]);\n",
       "        } else {\n",
       "            _id_del.push(item.values()[&quot;mols2grid-id&quot;]);\n",
       "        }\n",
       "    });\n",
       "    del_selection(&quot;default&quot;, _id_del);\n",
       "    add_selection(&quot;default&quot;, _id_add, _smiles);\n",
       "};\n",
       "\n",
       "// Copy to clipboard.\n",
       "function copy(e) {\n",
       "    // navigator.clipboard.writeText(SELECTION.to_dict());\n",
       "    content = _renderCSV(&#x27;\\t&#x27;)\n",
       "    navigator.clipboard.writeText(content)\n",
       "};\n",
       "\n",
       "// Export smiles.\n",
       "function saveSmiles(e) {\n",
       "    var fileName = &quot;selection.smi&quot;\n",
       "    if (SELECTION.size) {\n",
       "        // Download selected smiles\n",
       "        SELECTION.download_smi(fileName);\n",
       "    } else {\n",
       "        // Download all smiles\n",
       "        SELECTION.download_smi(fileName, listObj.items);\n",
       "    }\n",
       "};\n",
       "\n",
       "// Export CSV.\n",
       "function saveCSV(e) {\n",
       "    content = _renderCSV(&#x27;;&#x27;)\n",
       "    var a = document.createElement(&quot;a&quot;);\n",
       "    var file = new Blob([content], {type: &quot;text/csv&quot;});\n",
       "    a.href = URL.createObjectURL(file);\n",
       "    a.download = &quot;selection.csv&quot;;\n",
       "    a.click();\n",
       "    a.remove();\n",
       "};\n",
       "\n",
       "// Render CSV for export of clipboard.\n",
       "function _renderCSV(sep) {\n",
       "    // Same order as subset + tooltip\n",
       "    var columns = Array.from(listObj.items[0].elm.querySelectorAll(&quot;div.data&quot;))\n",
       "        .map(elm =&gt; elm.classList[1])\n",
       "        .filter(name =&gt; name !== &quot;data-img&quot;);\n",
       "    // Remove &#x27;data-&#x27; and img\n",
       "    var header = columns.map(name =&gt; name.slice(5));\n",
       "    // CSV content\n",
       "    header = [&quot;index&quot;].concat(header).join(sep);\n",
       "    var content = header + &quot;\\n&quot;;\n",
       "    listObj.items.forEach(function (item) {\n",
       "        let data = item.values();\n",
       "        let index = data[&quot;mols2grid-id&quot;];\n",
       "        if (SELECTION.has(index) || SELECTION.size === 0) {\n",
       "            content += index;\n",
       "            columns.forEach((key) =&gt; {\n",
       "                content += sep + data[key];\n",
       "            })\n",
       "            content += &quot;\\n&quot;;\n",
       "        }\n",
       "    });\n",
       "    return content\n",
       "}\n",
       "\n",
       "\n",
       "// generate images for the currently displayed molecules\n",
       "var draw_opts = {&quot;width&quot;: 130, &quot;height&quot;: 90};\n",
       "var json_draw_opts = JSON.stringify(draw_opts);\n",
       "\n",
       "var smarts_matches = {};\n",
       "\n",
       "// Load RDKit\n",
       "window\n",
       ".initRDKitModule()\n",
       ".then(function(RDKit) {\n",
       "    console.log(&#x27;RDKit version: &#x27;, RDKit.version());\n",
       "    window.RDKit = RDKit;\n",
       "    window.RDKitModule = RDKit;\n",
       "\n",
       "    // Searchbar\n",
       "    function SmartsSearch(query, columns) {\n",
       "    var smiles_col = columns[0];\n",
       "    smarts_matches = {};\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var qmol = RDKit.get_qmol(query);\n",
       "    if (qmol.is_valid()) {\n",
       "        listObj.items.forEach(function (item) {\n",
       "            var smiles = item.values()[smiles_col]\n",
       "            var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "            if (mol.is_valid()) {\n",
       "                var results = mol.get_substruct_matches(qmol);\n",
       "                if (results === &quot;\\{\\}&quot;) {\n",
       "                    item.found = false;\n",
       "                } else {\n",
       "                    item.found = true;\n",
       "                    \n",
       "                    results = JSON.parse(results);\n",
       "                    \n",
       "                    var highlights = {&quot;atoms&quot;: [], &quot;bonds&quot;: []};\n",
       "                    results.forEach(function (match) {\n",
       "                        highlights[&quot;atoms&quot;].push(...match.atoms)\n",
       "                        highlights[&quot;bonds&quot;].push(...match.bonds)\n",
       "                    });\n",
       "                    \n",
       "                    var index = item.values()[&quot;mols2grid-id&quot;];\n",
       "                    smarts_matches[index] = highlights;\n",
       "                    \n",
       "                }\n",
       "            } else {\n",
       "                item.found = false;\n",
       "            }\n",
       "            mol.delete();\n",
       "        });\n",
       "    }\n",
       "    qmol.delete();\n",
       "}\n",
       "var search_type = &quot;Text&quot;;\n",
       "// Temporary fix for regex characters being escaped by list.js\n",
       "// This extends String.replace to ignore the regex pattern used by list.js and returns\n",
       "// the string unmodified. Other calls should not be affected, unless they use the exact\n",
       "// same pattern and replacement value.\n",
       "// TODO: remove once the issue is fixed in list.js and released\n",
       "String.prototype.replace = (function(_super) {\n",
       "    return function() {\n",
       "        if (\n",
       "            (arguments[0].toString() === &#x27;/[-[\\\\]{}()*+?.,\\\\\\\\^$|#]/g&#x27;)\n",
       "            &amp;&amp; (arguments[1] === &#x27;\\\\$&amp;&#x27;)\n",
       "        ) {\n",
       "            if (this.length === 0) {\n",
       "                return &#x27;&#x27;\n",
       "            }\n",
       "            return this\n",
       "        }\n",
       "        return _super.apply(this, arguments);\n",
       "    };         \n",
       "})(String.prototype.replace);\n",
       "\n",
       "// Switch search type (Text or SMARTS)\n",
       "$(&#x27;#mols2grid .m2g-search-options .m2g-option&#x27;).click(function() {\n",
       "    search_type = $(this).text();\n",
       "    $(&#x27;#mols2grid .m2g-search-options .m2g-option.sel&#x27;).removeClass(&quot;sel&quot;);\n",
       "    $(this).addClass(&quot;sel&quot;);\n",
       "});\n",
       "\n",
       "// Searchbar update event handler\n",
       "$(&#x27;#mols2grid .m2g-searchbar&#x27;).on(&quot;keyup&quot;, function(e) {\n",
       "    var query = e.target.value;\n",
       "    if (search_type === &quot;Text&quot;) {\n",
       "        smarts_matches = {};\n",
       "        listObj.search(query, [&#x27;data-mols2grid-id&#x27;, &#x27;data-id&#x27;, &#x27;data-persistent_id&#x27;, &#x27;data-smiles&#x27;, &#x27;data-display_name&#x27;, &#x27;data-inchi&#x27;, &#x27;data-inchikey&#x27;, &#x27;data-sum_formula&#x27;]);\n",
       "    } else {\n",
       "        listObj.search(query, [&quot;data-smiles&quot;], SmartsSearch);\n",
       "    }\n",
       "});\n",
       "\n",
       "    \n",
       "    // Generate images for the currently displayed molecules.\n",
       "RDKit.prefer_coordgen(true);\n",
       "function draw_mol(smiles, index, template_mol) {\n",
       "    var mol = RDKit.get_mol(smiles, &#x27;{&quot;removeHs&quot;: false }&#x27;);\n",
       "    var svg = &quot;&quot;;\n",
       "    if (mol.is_valid()) {\n",
       "        var highlights = smarts_matches[index];\n",
       "        if (highlights) {\n",
       "            var details = Object.assign({}, draw_opts, highlights);\n",
       "            details = JSON.stringify(details);\n",
       "            mol.generate_aligned_coords(template_mol, true);\n",
       "        } else {\n",
       "            var details = json_draw_opts;\n",
       "        }\n",
       "        svg = mol.get_svg_with_highlights(details);\n",
       "    }\n",
       "    mol.delete();\n",
       "    if (svg == &quot;&quot;) {\n",
       "        return &#x27;&lt;svg width=&quot;130&quot; height=&quot;90&quot; xmlns=&quot;http://www.w3.org/2000/svg&quot; version=&quot;1.1&quot; viewBox=&quot;0 0 130 90&quot;&gt;&lt;/svg&gt;&#x27;;\n",
       "    }\n",
       "    return svg;\n",
       "}\n",
       "\n",
       "// Update images when the list is updated.\n",
       "listObj.on(&quot;updated&quot;, function (list) {\n",
       "    var query = $(&#x27;#mols2grid .m2g-searchbar&#x27;).val();\n",
       "    var template_mol;\n",
       "    if (query === &quot;&quot;) {\n",
       "        smarts_matches = {};\n",
       "        template_mol = null;\n",
       "    } else {\n",
       "        template_mol = RDKit.get_qmol(query);\n",
       "        template_mol.set_new_coords(true);\n",
       "    }\n",
       "    $(&#x27;#mols2grid .m2g-cell&#x27;).each(function() {\n",
       "        var $t = $(this);\n",
       "        var smiles = $t.children(&quot;.data-smiles&quot;).first().text();\n",
       "        var index = parseInt(this.getAttribute(&quot;data-mols2grid-id&quot;));\n",
       "        var svg = draw_mol(smiles, index, template_mol);\n",
       "        $t.children(&quot;.data-img&quot;).html(svg);\n",
       "    });\n",
       "    if (template_mol) {\n",
       "        template_mol.delete();\n",
       "    }\n",
       "});\n",
       "    \n",
       "\n",
       "    // Trigger update to activate tooltips, draw images, setup callbacks...\n",
       "    listObj.update();\n",
       "    \n",
       "    // Set iframe height to fit content.\n",
       "    fitIframe(window.frameElement);\n",
       "});\n",
       "        &lt;/script&gt;\n",
       "\n",
       "\n",
       "\n",
       "\n",
       "    &lt;/body&gt;\n",
       "&lt;/html&gt;\n",
       "\">\n",
       "</iframe>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Prepare and run query. Use wildcards '%' to include partial matches.\n",
    "\n",
    "patent_ids = [\"US10526338B%\"]\n",
    "\n",
    "compounds = query_chemistry(\n",
    "    api, CompoundsIn(documents=DocumentsByIds(publication_ids=patent_ids)), limit=20\n",
    ")\n",
    "\n",
    "# Visualize results\n",
    "results_table = [c.model_dump() for c in compounds]\n",
    "\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)\n",
    "mols2grid.display(df, smiles_col=\"smiles\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2c203919-c33a-4bd9-9d29-0eb370e06116",
   "metadata": {},
   "source": [
    "### Location of molecules in patent\n",
    "\n",
    "The PatCID data also allows us to retrieve the location of the molecules in the patent, for example on which page they are mentioned.\n",
    "\n",
    "In the next blocks we will\n",
    "- Fetch the original document\n",
    "- Lookup the location of the molecules\n",
    "- Output the page information as well as the direct UI link to the document\n",
    "- Visualize the document page highlighting the matched figure\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "337ddea3-6e27-4894-a821-4de4a84d3a76",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Patent</th>\n",
       "      <th>Page</th>\n",
       "      <th>Url</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>3</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=JTdCJTIyY29sbGVjdGlvbnMlMjIlM0ElNUIlMjJwYXRlbnQtc21pbGVzJTIyJTVEJTJDJTIydHlwZSUyMiUzQSUyMkRvY3VtZW50JTIyJTJDJTIyZXhwcmVzc2lvbiUyMiUzQSUyMmZpbGUtaW5mby5kb2N1bWVudC1oYXNoJTNBJTIwJTVDJTIyMTQ2NDJiMDc3MzkxOGE2MTAwYzVkNWJhOTZmYWRjNzMxYTQzMjBiNmNiYTJjNzlkNGMzMDUzOTJjODM1ODdkZSU1QyUyMiUyMiUyQyUyMmZpbHRlcnMlMjIlM0ElNUIlNUQlMkMlMjJzZWxlY3QlMjIlM0ElNUIlMjJfbmFtZSUyMiUyQyUyMmRlc2NyaXB0aW9uLmNvbGxlY3Rpb24lMjIlMkMlMjJwcm92JTIyJTJDJTIyZGVzY3JpcHRpb24udGl0bGUlMjIlMkMlMjJkZXNjcmlwdGlvbi5wdWJsaWNhdGlvbl9kYXRlJTIyJTJDJTIyZGVzY3JpcHRpb24udXJsX3JlZnMlMjIlNUQlMkMlMjJpdGVtSW5kZXglMjIlM0EwJTJDJTIycGFnZVNpemUlMjIlM0ExMCUyQyUyMnNlYXJjaEFmdGVySGlzdG9yeSUyMiUzQSU1QiU1RCUyQyUyMnZpZXdUeXBlJTIyJTNBJTIyc25pcHBldHMlMjIlMkMlMjJyZWNvcmRTZWxlY3Rpb24lMjIlM0ElN0IlMjJyZWNvcmQlMjIlM0ElN0IlMjJpZCUyMiUzQSUyMjE0NjQyYjA3NzM5MThhNjEwMGM1ZDViYTk2ZmFkYzczMWE0MzIwYjZjYmEyYzc5ZDRjMzA1MzkyYzgzNTg3ZGUlMjIlN0QlMkMlMjJpdGVtSW5kZXglMjIlM0E1JTdEJTdE' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CCOC(=O)C=C(N)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CCOC(=O)CBr</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>CCOC(=O)CC(NC1=C(F)C=NC(Cl)=N1)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>CCOC(=O)CC(NC1=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=C2C=NC=N3)=NC=C1F)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=NC(C2=CNC3=C2C=NC=N3)=NC=C1F</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=JTdCJTIyY29sbGVjdGlvbnMlMjIlM0ElNUIlMjJwYXRlbnQtc21pbGVzJTIyJTVEJTJDJTIydHlwZSUyMiUzQSUyMkRvY3VtZW50JTIyJTJDJTIyZXhwcmVzc2lvbiUyMiUzQSUyMmZpbGUtaW5mby5kb2N1bWVudC1oYXNoJTNBJTIwJTVDJTIyMTQ2NDJiMDc3MzkxOGE2MTAwYzVkNWJhOTZmYWRjNzMxYTQzMjBiNmNiYTJjNzlkNGMzMDUzOTJjODM1ODdkZSU1QyUyMiUyMiUyQyUyMmZpbHRlcnMlMjIlM0ElNUIlNUQlMkMlMjJzZWxlY3QlMjIlM0ElNUIlMjJfbmFtZSUyMiUyQyUyMmRlc2NyaXB0aW9uLmNvbGxlY3Rpb24lMjIlMkMlMjJwcm92JTIyJTJDJTIyZGVzY3JpcHRpb24udGl0bGUlMjIlMkMlMjJkZXNjcmlwdGlvbi5wdWJsaWNhdGlvbl9kYXRlJTIyJTJDJTIyZGVzY3JpcHRpb24udXJsX3JlZnMlMjIlNUQlMkMlMjJpdGVtSW5kZXglMjIlM0EwJTJDJTIycGFnZVNpemUlMjIlM0ExMCUyQyUyMnNlYXJjaEFmdGVySGlzdG9yeSUyMiUzQSU1QiU1RCUyQyUyMnZpZXdUeXBlJTIyJTNBJTIyc25pcHBldHMlMjIlMkMlMjJyZWNvcmRTZWxlY3Rpb24lMjIlM0ElN0IlMjJyZWNvcmQlMjIlM0ElN0IlMjJpZCUyMiUzQSUyMjE0NjQyYjA3NzM5MThhNjEwMGM1ZDViYTk2ZmFkYzczMWE0MzIwYjZjYmEyYzc5ZDRjMzA1MzkyYzgzNTg3ZGUlMjIlN0QlMkMlMjJpdGVtSW5kZXglMjIlM0ExMyU3RCU3RA%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>5</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=JTdCJTIyY29sbGVjdGlvbnMlMjIlM0ElNUIlMjJwYXRlbnQtc21pbGVzJTIyJTVEJTJDJTIydHlwZSUyMiUzQSUyMkRvY3VtZW50JTIyJTJDJTIyZXhwcmVzc2lvbiUyMiUzQSUyMmZpbGUtaW5mby5kb2N1bWVudC1oYXNoJTNBJTIwJTVDJTIyMTQ2NDJiMDc3MzkxOGE2MTAwYzVkNWJhOTZmYWRjNzMxYTQzMjBiNmNiYTJjNzlkNGMzMDUzOTJjODM1ODdkZSU1QyUyMiUyMiUyQyUyMmZpbHRlcnMlMjIlM0ElNUIlNUQlMkMlMjJzZWxlY3QlMjIlM0ElNUIlMjJfbmFtZSUyMiUyQyUyMmRlc2NyaXB0aW9uLmNvbGxlY3Rpb24lMjIlMkMlMjJwcm92JTIyJTJDJTIyZGVzY3JpcHRpb24udGl0bGUlMjIlMkMlMjJkZXNjcmlwdGlvbi5wdWJsaWNhdGlvbl9kYXRlJTIyJTJDJTIyZGVzY3JpcHRpb24udXJsX3JlZnMlMjIlNUQlMkMlMjJpdGVtSW5kZXglMjIlM0EwJTJDJTIycGFnZVNpemUlMjIlM0ExMCUyQyUyMnNlYXJjaEFmdGVySGlzdG9yeSUyMiUzQSU1QiU1RCUyQyUyMnZpZXdUeXBlJTIyJTNBJTIyc25pcHBldHMlMjIlMkMlMjJyZWNvcmRTZWxlY3Rpb24lMjIlM0ElN0IlMjJyZWNvcmQlMjIlM0ElN0IlMjJpZCUyMiUzQSUyMjE0NjQyYjA3NzM5MThhNjEwMGM1ZDViYTk2ZmFkYzczMWE0MzIwYjZjYmEyYzc5ZDRjMzA1MzkyYzgzNTg3ZGUlMjIlN0QlMkMlMjJpdGVtSW5kZXglMjIlM0E3JTdEJTdE' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>6</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>6</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>CCOC(=O)C=CC1(C)COC1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>6</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>CCOC(=O)CC(N(O)CC1=CC=CC=C1)C1(C)COC1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>6</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>CCOC(=O)CC(N)C1(C)COC1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>6</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>[H]N(C1=C(F)C=NC(Cl)=N1)C(CC(=O)OCC)C1(C)COC1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>6</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>6</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>CCOC(=O)CC(N)C(C)(C)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>7</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>7</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>CC1=CC=C(S(=O)(=O)N2C=C(Br)C3=CC(Cl)=CN=C32)C=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>7</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>[H]N1C=C(C2=NC(N([H])C(CC(=O)O)C3(C)COC3)=C(F)C=N2)C2=CC(Cl)=CN=C21</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>7</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>[H]N(C1=C(F)C=NC(C2=CN(S(=O)(=O)C3=CC=C(C)C=C3)C3=NC=C(Cl)C=C23)=N1)C(CC(=O)OCC)C1(C)COC1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>7</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>7</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=JTdCJTIyY29sbGVjdGlvbnMlMjIlM0ElNUIlMjJwYXRlbnQtc21pbGVzJTIyJTVEJTJDJTIydHlwZSUyMiUzQSUyMkRvY3VtZW50JTIyJTJDJTIyZXhwcmVzc2lvbiUyMiUzQSUyMmZpbGUtaW5mby5kb2N1bWVudC1oYXNoJTNBJTIwJTVDJTIyMTQ2NDJiMDc3MzkxOGE2MTAwYzVkNWJhOTZmYWRjNzMxYTQzMjBiNmNiYTJjNzlkNGMzMDUzOTJjODM1ODdkZSU1QyUyMiUyMiUyQyUyMmZpbHRlcnMlMjIlM0ElNUIlNUQlMkMlMjJzZWxlY3QlMjIlM0ElNUIlMjJfbmFtZSUyMiUyQyUyMmRlc2NyaXB0aW9uLmNvbGxlY3Rpb24lMjIlMkMlMjJwcm92JTIyJTJDJTIyZGVzY3JpcHRpb24udGl0bGUlMjIlMkMlMjJkZXNjcmlwdGlvbi5wdWJsaWNhdGlvbl9kYXRlJTIyJTJDJTIyZGVzY3JpcHRpb24udXJsX3JlZnMlMjIlNUQlMkMlMjJpdGVtSW5kZXglMjIlM0EwJTJDJTIycGFnZVNpemUlMjIlM0ExMCUyQyUyMnNlYXJjaEFmdGVySGlzdG9yeSUyMiUzQSU1QiU1RCUyQyUyMnZpZXdUeXBlJTIyJTNBJTIyc25pcHBldHMlMjIlMkMlMjJyZWNvcmRTZWxlY3Rpb24lMjIlM0ElN0IlMjJyZWNvcmQlMjIlM0ElN0IlMjJpZCUyMiUzQSUyMjE0NjQyYjA3NzM5MThhNjEwMGM1ZDViYTk2ZmFkYzczMWE0MzIwYjZjYmEyYzc5ZDRjMzA1MzkyYzgzNTg3ZGUlMjIlN0QlMkMlMjJpdGVtSW5kZXglMjIlM0EyMiU3RCU3RA%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>CC(C)(C#N)C1=NC=CC=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>7</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>9</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>9</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>9</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=JTdCJTIyY29sbGVjdGlvbnMlMjIlM0ElNUIlMjJwYXRlbnQtc21pbGVzJTIyJTVEJTJDJTIydHlwZSUyMiUzQSUyMkRvY3VtZW50JTIyJTJDJTIyZXhwcmVzc2lvbiUyMiUzQSUyMmZpbGUtaW5mby5kb2N1bWVudC1oYXNoJTNBJTIwJTVDJTIyMTQ2NDJiMDc3MzkxOGE2MTAwYzVkNWJhOTZmYWRjNzMxYTQzMjBiNmNiYTJjNzlkNGMzMDUzOTJjODM1ODdkZSU1QyUyMiUyMiUyQyUyMmZpbHRlcnMlMjIlM0ElNUIlNUQlMkMlMjJzZWxlY3QlMjIlM0ElNUIlMjJfbmFtZSUyMiUyQyUyMmRlc2NyaXB0aW9uLmNvbGxlY3Rpb24lMjIlMkMlMjJwcm92JTIyJTJDJTIyZGVzY3JpcHRpb24udGl0bGUlMjIlMkMlMjJkZXNjcmlwdGlvbi5wdWJsaWNhdGlvbl9kYXRlJTIyJTJDJTIyZGVzY3JpcHRpb24udXJsX3JlZnMlMjIlNUQlMkMlMjJpdGVtSW5kZXglMjIlM0EwJTJDJTIycGFnZVNpemUlMjIlM0ExMCUyQyUyMnNlYXJjaEFmdGVySGlzdG9yeSUyMiUzQSU1QiU1RCUyQyUyMnZpZXdUeXBlJTIyJTNBJTIyc25pcHBldHMlMjIlMkMlMjJyZWNvcmRTZWxlY3Rpb24lMjIlM0ElN0IlMjJyZWNvcmQlMjIlM0ElN0IlMjJpZCUyMiUzQSUyMjE0NjQyYjA3NzM5MThhNjEwMGM1ZDViYTk2ZmFkYzczMWE0MzIwYjZjYmEyYzc5ZDRjMzA1MzkyYzgzNTg3ZGUlMjIlN0QlMkMlMjJpdGVtSW5kZXglMjIlM0EzNiU3RCU3RA%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>10</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>11</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>12</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>FC1=C(Cl)N=C(Cl)N=C1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>12</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>12</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>13</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>N#CC1=CC(F)=C(Cl)N=C1Cl</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>14</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>16</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>17</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>17</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>17</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>18</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>18</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>CC(C)(C1=NC=CC=C1)C(CC(=O)O)NC1=C(F)C=C(C#N)C(C2=CNC3=C2C=C(Cl)C=N3)=N1</td>\n",
       "      <td>US10526338B2</td>\n",
       "      <td>18</td>\n",
       "      <td><a href='https://pr-463-cps-dev.deepsearch-dev.zurich.ibm.com/projects/1234567890abcdefghijklmnopqrstvwyz123456/library/public?search=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%3D%3D' rel='noopener noreferrer' target='_blank'>View online</a></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "patent_id = \"US10526338B2\"\n",
    "\n",
    "# Load the full document\n",
    "patent_smiles_coords = ElasticDataCollectionSource(\n",
    "    elastic_id=\"default\", index_key=\"patent-smiles\"\n",
    ")\n",
    "query = DataQuery(\n",
    "    f'identifiers.value:\"{patent_id}\"',\n",
    "    coordinates=patent_smiles_coords,\n",
    ")\n",
    "\n",
    "doc_resp = api.queries.run(query)\n",
    "\n",
    "# Build the lookup of entities\n",
    "document = doc_resp.outputs[\"data_outputs\"][0][\"_source\"]\n",
    "lookup = EntitiesLookup(document)\n",
    "\n",
    "molecules_location_table = []\n",
    "for _, row in df.iterrows():\n",
    "    matches = lookup.get(entity_type=\"smiles\", entity=row[\"smiles\"])\n",
    "    for match in matches:\n",
    "        doc_url = api.documents.generate_url(\n",
    "            document_hash=document[\"file-info\"][\"document-hash\"],\n",
    "            data_source=patent_smiles_coords,\n",
    "            item_index=match.index,\n",
    "        )\n",
    "        match_page = match.content[\"prov\"][0][\"page\"]\n",
    "        molecules_location_table.append(\n",
    "            {\n",
    "                \"SMILES\": row[\"smiles\"],\n",
    "                \"Patent\": patent_id,\n",
    "                \"Page\": match_page,\n",
    "                \"Url\": f\"<a href='{doc_url}' rel='noopener noreferrer' target='_blank'>View online</a>\",\n",
    "                \"Doc\": document,\n",
    "                \"Fig\": match.content,\n",
    "            }\n",
    "        )\n",
    "molecules_location_table.sort(key=lambda row: (row[\"Patent\"], row[\"Page\"]))\n",
    "df_molecules_location = pd.DataFrame(\n",
    "    molecules_location_table, columns=[\"SMILES\", \"Patent\", \"Page\", \"Url\"]\n",
    ")\n",
    "display(HTML(df_molecules_location.to_html(escape=False)))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "ba8d3d77-d4bc-4792-ad7d-56452cd09978",
   "metadata": {},
   "source": [
    "Alternatively, we can inspect directly the matched molecules highlighted on the patent pages."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "13857a53-e050-4167-9f1a-3f6a8049d1f3",
   "metadata": {},
   "outputs": [
    {
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       "    \n",
       "        <p>\n",
       "            Page 11\n",
       "            <br />\n",
       "            N#CC1=CC(F)=C(Cl)N=C1Cl\n",
       "        </p>\n",
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       "    \n",
       "        <p>\n",
       "            Page 12\n",
       "            <br />\n",
       "            FC1=C(Cl)N=C(Cl)N=C1\n",
       "        </p>\n",
       "    </div>\n",
       "    \n",
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       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
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       "    </svg>\n",
       "    \n",
       "        <p>\n",
       "            Page 12\n",
       "            <br />\n",
       "            FC1=C(Cl)N=C(Cl)N=C1\n",
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       "    \n",
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       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
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       "    </svg>\n",
       "    \n",
       "        <p>\n",
       "            Page 12\n",
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       "            N#CC1=CC(F)=C(Cl)N=C1Cl\n",
       "        </p>\n",
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       "    \n",
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       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
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       "    </svg>\n",
       "    \n",
       "        <p>\n",
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       "            N#CC1=CC(F)=C(Cl)N=C1Cl\n",
       "        </p>\n",
       "    </div>\n",
       "    \n",
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       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
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       "        <p>\n",
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       "            N#CC1=CC(F)=C(Cl)N=C1Cl\n",
       "        </p>\n",
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       "    \n",
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       "        \n",
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       "    \n",
       "        <p>\n",
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       "    \n",
       "    <div class=\"matchpage\">\n",
       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
       "        <image width=9 height=11 href=\"https://s3.eu-de.cloud-object-storage.appdomain.cloud/foc-deepsearch-s3-elastic/deepsearch-cxs-prod/cxs-2f4ec915833e4453861ae33523833e74/PDFImages/grants/2020/10526338_17.png?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=ddd16d39861143cf8c12e5bc51da9180%2F20241128%2Feu-de-standard%2Fs3%2Faws4_request&X-Amz-Date=20241128T140026Z&X-Amz-Expires=3600&X-Amz-SignedHeaders=host&X-Amz-Signature=7b3106aff7dc802a4692bb5f7759557e8f5857a990c6819209305913ec74a2f4\" /> \n",
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       "    \n",
       "        <p>\n",
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       "    \n",
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       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
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       "    \n",
       "        <p>\n",
       "            Page 17\n",
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       "    \n",
       "    <div class=\"matchpage\">\n",
       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
       "        <image width=9 height=11 href=\"https://s3.eu-de.cloud-object-storage.appdomain.cloud/foc-deepsearch-s3-elastic/deepsearch-cxs-prod/cxs-2f4ec915833e4453861ae33523833e74/PDFImages/grants/2020/10526338_17.png?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=ddd16d39861143cf8c12e5bc51da9180%2F20241128%2Feu-de-standard%2Fs3%2Faws4_request&X-Amz-Date=20241128T140026Z&X-Amz-Expires=3600&X-Amz-SignedHeaders=host&X-Amz-Signature=7b3106aff7dc802a4692bb5f7759557e8f5857a990c6819209305913ec74a2f4\" /> \n",
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       "    \n",
       "        <p>\n",
       "            Page 17\n",
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       "    <div class=\"matchpage\">\n",
       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
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       "    \n",
       "        <p>\n",
       "            Page 18\n",
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       "        \n",
       "    <svg viewBox=\"0 0 9 11\">\n",
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       "        <p>\n",
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       "    \n",
       "        <p>\n",
       "            Page 18\n",
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      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Visualize table of pages\n",
    "\n",
    "html_pages = \"\"\n",
    "for row in sorted(molecules_location_table, key=lambda row: row[\"Page\"]):\n",
    "    page_svg = get_page_svg_with_item(row[\"Doc\"], row[\"Fig\"])\n",
    "    html_pages += f\"\"\"\n",
    "    <div class=\"matchpage\">\n",
    "        {page_svg}\n",
    "        <p>\n",
    "            Page {row[\"Page\"]}\n",
    "            <br />\n",
    "            {row[\"SMILES\"]}\n",
    "        </p>\n",
    "    </div>\n",
    "    \"\"\"\n",
    "\n",
    "html_output = f\"\"\"\n",
    "<style>\n",
    "    .matchcontainer{{\n",
    "        display: grid;\n",
    "        grid-template-columns: 1fr 1fr 1fr;\n",
    "    }}\n",
    "    .matchpage{{\n",
    "        width: 100%;\n",
    "    }}\n",
    "\n",
    "</style>\n",
    "<div class=\"matchcontainer\">\n",
    "{html_pages}\n",
    "</div>\n",
    "\"\"\"\n",
    "\n",
    "display(HTML(html_output))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a7c20419",
   "metadata": {},
   "source": [
    "---\n",
    "\n",
    "## List patents with molecules\n",
    "\n",
    "In this section we will use the `DocumentsHaving` method to retrieve documents that contain certain molecules.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "id": "2c53df5f",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <td>US13459837</td>\n",
       "      <td>US9920020B2</td>\n",
       "      <td>US9920020</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>3650415</td>\n",
       "      <td>adf2c0218940898db506eb10d690c657585b5511731286...</td>\n",
       "      <td>US14773148</td>\n",
       "      <td>US9903797B2</td>\n",
       "      <td>US9903797</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>4322551</td>\n",
       "      <td>6324c8c82ebf9c974feb12a6fc555a1bce9db13a9958e4...</td>\n",
       "      <td>US15677538</td>\n",
       "      <td>US9879034B2</td>\n",
       "      <td>US9879034</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>3665963</td>\n",
       "      <td>ba540db80f763ae237a25e40cb6b158e21a52911f60bc7...</td>\n",
       "      <td>US15202202</td>\n",
       "      <td>US9864294B2</td>\n",
       "      <td>US9864294</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>3654661</td>\n",
       "      <td>6fd51d4a11cca1f4bef652029822e26c8abdf563e008f0...</td>\n",
       "      <td>US14353661</td>\n",
       "      <td>US9805879B2</td>\n",
       "      <td>US9805879</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>3435641</td>\n",
       "      <td>7582e77a40df186692af90ab56425d46d1369da316ffd8...</td>\n",
       "      <td>US14733764</td>\n",
       "      <td>US9791450B2</td>\n",
       "      <td>US9791450</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>4297697</td>\n",
       "      <td>6750afe3b41b7cd46b95696f82c9207ccbdfc3c5582fca...</td>\n",
       "      <td>US14733764</td>\n",
       "      <td>US9791450B2</td>\n",
       "      <td>US9791450</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>4317407</td>\n",
       "      <td>b82ea6a33f2ae6336c91d8a4c0385b648396309e87951c...</td>\n",
       "      <td>US14499951</td>\n",
       "      <td>US9760034B2</td>\n",
       "      <td>US9760034</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>4088072</td>\n",
       "      <td>4d8f699975b0fd119e973f2e005f88161001e3b371987b...</td>\n",
       "      <td>US14992585</td>\n",
       "      <td>US9753196B2</td>\n",
       "      <td>US9753196</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>4304036</td>\n",
       "      <td>1ce078c0cdff045517709b88509614bb3ad6cc0dd19fb2...</td>\n",
       "      <td>US13975933</td>\n",
       "      <td>US9738811B2</td>\n",
       "      <td>US9738811</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>3644832</td>\n",
       "      <td>7422024e516bfaf7884bfa9004da779a7ab196bd55c8b4...</td>\n",
       "      <td>US15179490</td>\n",
       "      <td>US9738786B2</td>\n",
       "      <td>US9738786</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>4316473</td>\n",
       "      <td>d97a6efd70ed7275f2f0b1608c148baf5adab558dd7f08...</td>\n",
       "      <td>US15179490</td>\n",
       "      <td>US9738786B2</td>\n",
       "      <td>US9738786</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>3887332</td>\n",
       "      <td>5cd4e7b3b53be10f46e3b826202d2672f54ddcab7c27ef...</td>\n",
       "      <td>US15255418</td>\n",
       "      <td>US9738611B2</td>\n",
       "      <td>US9738611</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>4084909</td>\n",
       "      <td>caddd2737ba9e5f751f5406c48e934af308aaee678b2b8...</td>\n",
       "      <td>US14256458</td>\n",
       "      <td>US9679702B2</td>\n",
       "      <td>US9679702</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>4099567</td>\n",
       "      <td>5d74b485949e66bedb2b27bae4c1faee203efb0b3844e1...</td>\n",
       "      <td>US13972056</td>\n",
       "      <td>US9664830B2</td>\n",
       "      <td>US9664830</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>4315860</td>\n",
       "      <td>e14146ffd70da1f2207fd6c2f1954470ce893407d1e596...</td>\n",
       "      <td>US15009226</td>\n",
       "      <td>US9550902B1</td>\n",
       "      <td>US9550902</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "         id                                      persistent_id application_id  \\\n",
       "0   4060887  6801d280a90bd9abdd4f1752581ddfd2a2dd6ef95aec0c...      US9512423   \n",
       "1   4317855  ffc78cbee72d476bc5dddffbbd9a6a2503b4983fc600cd...     US15454794   \n",
       "2   4315650  5f7b359f2663feac1eca3d88d5f9334f48df4f1f83afed...     US15295332   \n",
       "3   4092378  ca1a06b505142cd91b274a488bce2f247549fff5db82f4...     US15623699   \n",
       "4   4325302  1e1b49e554f8e994cc4efa53d74de6d339621097c5442a...     US13459837   \n",
       "5   3650415  adf2c0218940898db506eb10d690c657585b5511731286...     US14773148   \n",
       "6   4322551  6324c8c82ebf9c974feb12a6fc555a1bce9db13a9958e4...     US15677538   \n",
       "7   3665963  ba540db80f763ae237a25e40cb6b158e21a52911f60bc7...     US15202202   \n",
       "8   3654661  6fd51d4a11cca1f4bef652029822e26c8abdf563e008f0...     US14353661   \n",
       "9   3435641  7582e77a40df186692af90ab56425d46d1369da316ffd8...     US14733764   \n",
       "10  4297697  6750afe3b41b7cd46b95696f82c9207ccbdfc3c5582fca...     US14733764   \n",
       "11  4317407  b82ea6a33f2ae6336c91d8a4c0385b648396309e87951c...     US14499951   \n",
       "12  4088072  4d8f699975b0fd119e973f2e005f88161001e3b371987b...     US14992585   \n",
       "13  4304036  1ce078c0cdff045517709b88509614bb3ad6cc0dd19fb2...     US13975933   \n",
       "14  3644832  7422024e516bfaf7884bfa9004da779a7ab196bd55c8b4...     US15179490   \n",
       "15  4316473  d97a6efd70ed7275f2f0b1608c148baf5adab558dd7f08...     US15179490   \n",
       "16  3887332  5cd4e7b3b53be10f46e3b826202d2672f54ddcab7c27ef...     US15255418   \n",
       "17  4084909  caddd2737ba9e5f751f5406c48e934af308aaee678b2b8...     US14256458   \n",
       "18  4099567  5d74b485949e66bedb2b27bae4c1faee203efb0b3844e1...     US13972056   \n",
       "19  4315860  e14146ffd70da1f2207fd6c2f1954470ce893407d1e596...     US15009226   \n",
       "\n",
       "   publication_id       title  \n",
       "0     USRE38251E1  USRE038251  \n",
       "1     US9932643B2   US9932643  \n",
       "2     US9921472B2   US9921472  \n",
       "3     US9920087B2   US9920087  \n",
       "4     US9920020B2   US9920020  \n",
       "5     US9903797B2   US9903797  \n",
       "6     US9879034B2   US9879034  \n",
       "7     US9864294B2   US9864294  \n",
       "8     US9805879B2   US9805879  \n",
       "9     US9791450B2   US9791450  \n",
       "10    US9791450B2   US9791450  \n",
       "11    US9760034B2   US9760034  \n",
       "12    US9753196B2   US9753196  \n",
       "13    US9738811B2   US9738811  \n",
       "14    US9738786B2   US9738786  \n",
       "15    US9738786B2   US9738786  \n",
       "16    US9738611B2   US9738611  \n",
       "17    US9679702B2   US9679702  \n",
       "18    US9664830B2   US9664830  \n",
       "19    US9550902B1   US9550902  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Prepare and run query.\n",
    "\n",
    "input_smiles = \"C1(C(=C)C([O-])=C1C)=O\"\n",
    "\n",
    "compounds = query_chemistry(\n",
    "    api,\n",
    "    DocumentsHaving(compounds=CompoundsBySubstructure(structure=input_smiles)),\n",
    "    limit=20,\n",
    ")\n",
    "\n",
    "# Visualize results\n",
    "results_table = [c.model_dump() for c in compounds]\n",
    "\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)"
   ]
  }
 ],
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