examples/data_query_chemistry/chemistry.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "8ee29891",
   "metadata": {},
   "source": [
    "# Data queries - Chemistry\n",
    "\n",
    "Chemistry is one of the focal domains for Deep Search. One of the key resources is exposing a search across\n",
    "chemistry databases like PubChem, etc and the possibility to link data with the document collections.\n",
    "In this example we start with example searches for molecules both by name, synonym or SMILES.\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",
    "these Deep Search capabilities."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5d8e88b4",
   "metadata": {},
   "source": [
    "### Set notebook parameters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "13560ae0",
   "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": "0531c9c4",
   "metadata": {},
   "source": [
    "### Import example dependencies"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "1ea3cd26",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Import standard dependenices\n",
    "from copy import deepcopy\n",
    "import pandas as pd\n",
    "from numerize.numerize import numerize\n",
    "import mols2grid\n",
    "from tqdm.notebook import tqdm\n",
    "\n",
    "%matplotlib inline\n",
    "\n",
    "# IPython utilities\n",
    "from IPython.display import display\n",
    "\n",
    "# Import the deepsearch-toolkit\n",
    "import deepsearch as ds\n",
    "from deepsearch.cps.client.components.elastic import ElasticDataCollectionSource\n",
    "from deepsearch.cps.queries import DataQuery"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "8f8be733",
   "metadata": {},
   "source": [
    "### Connect to Deep Search"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "fae4dee3",
   "metadata": {},
   "outputs": [],
   "source": [
    "api = ds.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 look for data collections interesting for chemistry and will search for molecules\n",
    "\n",
    "- [List data collections](#List-data-collections-in-Materials-Science-domain)\n",
    "- [Search Ibuprofen on PubChem](#Search-Ibuprofen-on-PubChem)\n",
    "- [Search PubChem by SMILES](#Search-PubChem-by-SMILES)\n",
    "- [Search patents](#Search-SMILES-in-USPTO-patents)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "276f29e3",
   "metadata": {},
   "source": [
    "### List data collections in _Materials Science_ domain\n",
    "\n",
    "This is going to query the Deep Search system for the data collections available on the _Materials Science_ domain.\n",
    "In the list we will find a combination of database and document collections.\n",
    "\n",
    "Interesting data collections for this examples are PubChem and USTPO pre-processed patents.\n",
    "Deep Search is regularly parsing the PubChem database to index molecules and their properties."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "45beab94",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Fetch list of all data collections\n",
    "collections = api.elastic.list(domain=\"Materials Science\")\n",
    "collections.sort(key=lambda c: c.name.lower())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "f915761b",
   "metadata": {
    "scrolled": false
   },
   "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>Name</th>\n",
       "      <th>Type</th>\n",
       "      <th>Num entries</th>\n",
       "      <th>Date</th>\n",
       "      <th>Coords</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>BioRxiv</td>\n",
       "      <td>Document</td>\n",
       "      <td>357.76K</td>\n",
       "      <td>2023-11-09</td>\n",
       "      <td>default/biorxiv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Brenda</td>\n",
       "      <td>Record</td>\n",
       "      <td>7.12K</td>\n",
       "      <td>2023-01-03</td>\n",
       "      <td>default/brenda</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>ChEMBL</td>\n",
       "      <td>Record</td>\n",
       "      <td>2.42M</td>\n",
       "      <td>2024-04-26</td>\n",
       "      <td>default/chembl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>ChEMBL (DEPRECATED)</td>\n",
       "      <td>Record</td>\n",
       "      <td>2.11M</td>\n",
       "      <td>2023-01-03</td>\n",
       "      <td>default/chembl-deprecated</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>ChemRxiv</td>\n",
       "      <td>Document</td>\n",
       "      <td>8.82K</td>\n",
       "      <td>2023-11-23</td>\n",
       "      <td>default/chemrxiv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>COD</td>\n",
       "      <td>Record</td>\n",
       "      <td>503.78K</td>\n",
       "      <td>2023-07-24</td>\n",
       "      <td>default/cod</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>DeepSearch materials</td>\n",
       "      <td>Record</td>\n",
       "      <td>360.54K</td>\n",
       "      <td>2023-01-03</td>\n",
       "      <td>default/ds4sd-material</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Material Components</td>\n",
       "      <td>Document</td>\n",
       "      <td>16.32K</td>\n",
       "      <td>2023-01-30</td>\n",
       "      <td>default/experiment</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>NMRShift</td>\n",
       "      <td>Record</td>\n",
       "      <td>44.33K</td>\n",
       "      <td>2023-01-03</td>\n",
       "      <td>default/nmrshift</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>PatCID</td>\n",
       "      <td>Record</td>\n",
       "      <td>23.91M</td>\n",
       "      <td>2024-10-04</td>\n",
       "      <td>default/patcid</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>PubChem</td>\n",
       "      <td>Record</td>\n",
       "      <td>118.24M</td>\n",
       "      <td>2023-07-06</td>\n",
       "      <td>default/pubchem</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>RxNorm</td>\n",
       "      <td>Record</td>\n",
       "      <td>374.18K</td>\n",
       "      <td>2023-01-03</td>\n",
       "      <td>default/rxnorm</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>SMILES from USPTO</td>\n",
       "      <td>Record</td>\n",
       "      <td>116.48M</td>\n",
       "      <td>2022-12-25</td>\n",
       "      <td>default/patent-uspto-smiles</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>SMILES from USPTO (fingerprints)</td>\n",
       "      <td>Record</td>\n",
       "      <td>85.81M</td>\n",
       "      <td>2024-07-31</td>\n",
       "      <td>default/patent-uspto-smiles-fp</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>UMLS</td>\n",
       "      <td>Record</td>\n",
       "      <td>2.69M</td>\n",
       "      <td>2023-01-03</td>\n",
       "      <td>default/umls</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                Name      Type Num entries        Date  \\\n",
       "0                            BioRxiv  Document     357.76K  2023-11-09   \n",
       "1                             Brenda    Record       7.12K  2023-01-03   \n",
       "2                             ChEMBL    Record       2.42M  2024-04-26   \n",
       "3                ChEMBL (DEPRECATED)    Record       2.11M  2023-01-03   \n",
       "4                           ChemRxiv  Document       8.82K  2023-11-23   \n",
       "5                                COD    Record     503.78K  2023-07-24   \n",
       "6               DeepSearch materials    Record     360.54K  2023-01-03   \n",
       "7                Material Components  Document      16.32K  2023-01-30   \n",
       "8                           NMRShift    Record      44.33K  2023-01-03   \n",
       "9                             PatCID    Record      23.91M  2024-10-04   \n",
       "10                           PubChem    Record     118.24M  2023-07-06   \n",
       "11                            RxNorm    Record     374.18K  2023-01-03   \n",
       "12                 SMILES from USPTO    Record     116.48M  2022-12-25   \n",
       "13  SMILES from USPTO (fingerprints)    Record      85.81M  2024-07-31   \n",
       "14                              UMLS    Record       2.69M  2023-01-03   \n",
       "\n",
       "                            Coords  \n",
       "0                  default/biorxiv  \n",
       "1                   default/brenda  \n",
       "2                   default/chembl  \n",
       "3        default/chembl-deprecated  \n",
       "4                 default/chemrxiv  \n",
       "5                      default/cod  \n",
       "6           default/ds4sd-material  \n",
       "7               default/experiment  \n",
       "8                 default/nmrshift  \n",
       "9                   default/patcid  \n",
       "10                 default/pubchem  \n",
       "11                  default/rxnorm  \n",
       "12     default/patent-uspto-smiles  \n",
       "13  default/patent-uspto-smiles-fp  \n",
       "14                    default/umls  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "from datetime import datetime\n",
    "# Visualize summary table\n",
    "results = [\n",
    "    {\n",
    "        \"Name\": c.name,\n",
    "        \"Type\": c.metadata.type,\n",
    "        \"Num entries\": numerize(c.documents),\n",
    "        \"Date\": datetime.fromisoformat(c.metadata.created).strftime(\"%Y-%m-%d\"),\n",
    "        \"Coords\": f\"{c.source.elastic_id}/{c.source.index_key}\",\n",
    "    }\n",
    "    for c in collections\n",
    "]\n",
    "display(pd.DataFrame(results))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b3290829",
   "metadata": {},
   "source": [
    "---\n",
    "## Search _Ibuprofen_ on PubChem \n",
    "\n",
    "In this section we search for all PubChem entries which contain the string _Ibuprofen_.\n",
    "\n",
    "In the results table we see the name of the chemical, its molecule SMILES and some properties such as the molecular weight and the solubility.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "239fdea6",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "7dbd3af0d7474eb0a0321ce5f5a070cd",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/1 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Finished fetching all data. Total is 1 records.\n"
     ]
    }
   ],
   "source": [
    "# Search by name\n",
    "search_query = \"Ibuprofen\"\n",
    "\n",
    "data_collection = ElasticDataCollectionSource(elastic_id=\"default\", index_key=\"pubchem\")\n",
    "page_size = 50\n",
    "\n",
    "# Prepare the data query\n",
    "query = DataQuery(\n",
    "    search_query,  # The search query to be executed\n",
    "    source=[\n",
    "        \"subject\",\n",
    "        \"attributes\",\n",
    "        \"identifiers\",\n",
    "    ],  # Which fields of documents we want to fetch\n",
    "    limit=page_size,  # The size of each request page\n",
    "    coordinates=data_collection,  # The data collection to be queries\n",
    ")\n",
    "\n",
    "\n",
    "# [Optional] Compute the number of total results matched. This can be used to monitor the pagination progress.\n",
    "count_query = deepcopy(query)\n",
    "count_query.paginated_task.parameters[\"limit\"] = 0\n",
    "count_results = api.queries.run(count_query)\n",
    "expected_total = count_results.outputs[\"data_count\"]\n",
    "expected_pages = (\n",
    "    expected_total + page_size - 1\n",
    ") // page_size  # this is simply a ceiling formula\n",
    "\n",
    "\n",
    "# Iterate through all results by fetching `page_size` results at the same time\n",
    "all_results = []\n",
    "cursor = api.queries.run_paginated_query(query)\n",
    "for result_page in tqdm(cursor, total=expected_pages):\n",
    "    all_results.extend(result_page.outputs[\"data_outputs\"])\n",
    "\n",
    "print(f\"Finished fetching all data. Total is {len(all_results)} records.\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "bf08bbcc",
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
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       "    }\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>cid</th>\n",
       "      <th>chemical_name</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>ec_number</th>\n",
       "      <th>cas_number</th>\n",
       "      <th>molecular weight</th>\n",
       "      <th>xlogp3</th>\n",
       "      <th>hydrogen bond donor count</th>\n",
       "      <th>hydrogen bond acceptor count</th>\n",
       "      <th>rotatable bond count</th>\n",
       "      <th>...</th>\n",
       "      <th>monoisotopic mass</th>\n",
       "      <th>topological polar surface area</th>\n",
       "      <th>heavy atom count</th>\n",
       "      <th>formal charge</th>\n",
       "      <th>complexity</th>\n",
       "      <th>isotope atom count</th>\n",
       "      <th>defined atom stereocenter count</th>\n",
       "      <th>undefined atom stereocenter count</th>\n",
       "      <th>covalently-bonded unit count</th>\n",
       "      <th>compound is canonicalized</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>3672</td>\n",
       "      <td>Ibuprofen</td>\n",
       "      <td>CC(C)CC1=CC=C(C=C1)C(C)C(=O)O</td>\n",
       "      <td>239-784-6</td>\n",
       "      <td>79261-49-7 (potassium salt)</td>\n",
       "      <td>206.28</td>\n",
       "      <td>3.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>...</td>\n",
       "      <td>206.13068</td>\n",
       "      <td>37.3</td>\n",
       "      <td>15.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>203.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 21 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    cid chemical_name                         SMILES  ec_number  \\\n",
       "0  3672     Ibuprofen  CC(C)CC1=CC=C(C=C1)C(C)C(=O)O  239-784-6   \n",
       "\n",
       "                    cas_number  molecular weight  xlogp3  \\\n",
       "0  79261-49-7 (potassium salt)            206.28     3.5   \n",
       "\n",
       "   hydrogen bond donor count  hydrogen bond acceptor count  \\\n",
       "0                        1.0                           2.0   \n",
       "\n",
       "   rotatable bond count  ...  monoisotopic mass  \\\n",
       "0                   4.0  ...          206.13068   \n",
       "\n",
       "   topological polar surface area  heavy atom count  formal charge  \\\n",
       "0                            37.3              15.0            0.0   \n",
       "\n",
       "   complexity  isotope atom count  defined atom stereocenter count  \\\n",
       "0       203.0                 0.0                              0.0   \n",
       "\n",
       "   undefined atom stereocenter count  covalently-bonded unit count  \\\n",
       "0                                1.0                           1.0   \n",
       "\n",
       "   compound is canonicalized  \n",
       "0                        Yes  \n",
       "\n",
       "[1 rows x 21 columns]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Parsing results. From the raw results, we will fetch\n",
    "# - The CID of the PubChem record\n",
    "# - The name of the chemical\n",
    "# - The SMILES\n",
    "# - The EC and CAS Numbers\n",
    "# - The chemical and physical properties reported in PubChem, e.g. solubulity, molecular weight, etc\n",
    "\n",
    "results_table = []\n",
    "for row in all_results:\n",
    "    result = {\n",
    "        \"cid\": \"\",\n",
    "        \"chemical_name\": \"\",\n",
    "        \"SMILES\": \"\",\n",
    "        \"ec_number\": \"\",\n",
    "        \"cas_number\": \"\",\n",
    "    }\n",
    "    for ref in row[\"_source\"][\"identifiers\"]:\n",
    "        if ref[\"type\"] == \"cid\":\n",
    "            result[\"cid\"] = ref[\"value\"]\n",
    "\n",
    "    for ref in row[\"_source\"][\"subject\"][\"identifiers\"]:\n",
    "        if ref[\"type\"] == \"smiles\":\n",
    "            result[\"SMILES\"] = ref[\"value\"]\n",
    "        if ref[\"type\"] == \"echa_ec_number\":\n",
    "            result[\"ec_number\"] = ref[\"value\"]\n",
    "        if ref[\"type\"] == \"cas_number\":\n",
    "            result[\"cas_number\"] = ref[\"value\"]\n",
    "\n",
    "    for ref in row[\"_source\"][\"subject\"][\"names\"]:\n",
    "        if ref[\"type\"] == \"chemical_name\":\n",
    "            result[\"chemical_name\"] = ref[\"value\"]\n",
    "\n",
    "    for attribute in row[\"_source\"][\"attributes\"]:\n",
    "        for predicate in attribute[\"predicates\"]:\n",
    "            value = predicate[\"value\"][\"name\"]\n",
    "            if \"nominal_value\" in predicate:\n",
    "                value = predicate[\"nominal_value\"][\"value\"]\n",
    "            elif \"numerical_value\" in predicate:\n",
    "                value = predicate[\"numerical_value\"][\"val\"]\n",
    "            result[predicate[\"key\"][\"name\"]] = value\n",
    "\n",
    "    results_table.append(result)\n",
    "\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c4ec9c17",
   "metadata": {},
   "source": [
    "### Visualize results with mols2grid\n",
    "\n",
    "The mols2grid package is a convenient tool which visualizes all the molecules SMILES.\n",
    "This section illustrates how to visualize the Deep Search results.\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "dd3ed56e",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "da0483e59a58496f9a6d44fd7d7e0e66",
       "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-cid&quot;&gt;cid&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-chemical_name&quot;&gt;chemical_name&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-ec_number&quot;&gt;ec_number&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-cas_number&quot;&gt;cas_number&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-molecular-weight&quot;&gt;molecular-weight&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-xlogp3&quot;&gt;xlogp3&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-hydrogen-bond-donor-count&quot;&gt;hydrogen-bond-donor-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-hydrogen-bond-acceptor-count&quot;&gt;hydrogen-bond-acceptor-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-rotatable-bond-count&quot;&gt;rotatable-bond-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-exact-mass&quot;&gt;exact-mass&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-monoisotopic-mass&quot;&gt;monoisotopic-mass&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-topological-polar-surface-area&quot;&gt;topological-polar-surface-area&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-heavy-atom-count&quot;&gt;heavy-atom-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-formal-charge&quot;&gt;formal-charge&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-complexity&quot;&gt;complexity&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-isotope-atom-count&quot;&gt;isotope-atom-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-defined-atom-stereocenter-count&quot;&gt;defined-atom-stereocenter-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-undefined-atom-stereocenter-count&quot;&gt;undefined-atom-stereocenter-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-covalently-bonded-unit-count&quot;&gt;covalently-bonded-unit-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-compound-is-canonicalized&quot;&gt;compound-is-canonicalized&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-cid&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-chemical_name&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-ec_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-cas_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-molecular-weight&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-xlogp3&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-donor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-acceptor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-rotatable-bond-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-exact-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-monoisotopic-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-topological-polar-surface-area&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-heavy-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-formal-charge&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-complexity&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-isotope-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-defined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-undefined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-covalently-bonded-unit-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-compound-is-canonicalized&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-xlogp3&#x27;, &#x27;data-compound-is-canonicalized&#x27;, &#x27;data-cid&#x27;, &#x27;data-defined-atom-stereocenter-count&#x27;, &#x27;data-isotope-atom-count&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-exact-mass&#x27;, &#x27;data-heavy-atom-count&#x27;, &#x27;data-undefined-atom-stereocenter-count&#x27;, &#x27;data-ec_number&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-topological-polar-surface-area&#x27;, &#x27;data-img&#x27;, &#x27;data-molecular-weight&#x27;, &#x27;data-hydrogen-bond-acceptor-count&#x27;, &#x27;data-chemical_name&#x27;, &#x27;data-rotatable-bond-count&#x27;, &#x27;data-cas_number&#x27;, &#x27;data-monoisotopic-mass&#x27;, &#x27;data-formal-charge&#x27;, &#x27;data-covalently-bonded-unit-count&#x27;, &#x27;data-hydrogen-bond-donor-count&#x27;, &#x27;data-complexity&#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-cid&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-chemical_name&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-ec_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-cas_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-molecular-weight&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-xlogp3&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-donor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-acceptor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-rotatable-bond-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-exact-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-monoisotopic-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-topological-polar-surface-area&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-heavy-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-formal-charge&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-complexity&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-isotope-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-defined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-undefined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-covalently-bonded-unit-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-compound-is-canonicalized&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-xlogp3&quot;: 3.5, &quot;data-compound-is-canonicalized&quot;: &quot;Yes&quot;, &quot;data-cid&quot;: &quot;3672&quot;, &quot;data-defined-atom-stereocenter-count&quot;: 0.0, &quot;data-isotope-atom-count&quot;: 0.0, &quot;data-SMILES&quot;: &quot;CC(C)CC1=CC=C(C=C1)C(C)C(=O)O&quot;, &quot;data-exact-mass&quot;: 206.13068, &quot;data-heavy-atom-count&quot;: 15.0, &quot;data-undefined-atom-stereocenter-count&quot;: 1.0, &quot;data-ec_number&quot;: &quot;239-784-6&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-topological-polar-surface-area&quot;: 37.3, &quot;data-img&quot;: null, &quot;data-molecular-weight&quot;: 206.28, &quot;data-hydrogen-bond-acceptor-count&quot;: 2.0, &quot;data-chemical_name&quot;: &quot;Ibuprofen&quot;, &quot;data-rotatable-bond-count&quot;: 4.0, &quot;data-cas_number&quot;: &quot;79261-49-7 (potassium salt)&quot;, &quot;data-monoisotopic-mass&quot;: 206.13068, &quot;data-formal-charge&quot;: 0.0, &quot;data-covalently-bonded-unit-count&quot;: 1.0, &quot;data-hydrogen-bond-donor-count&quot;: 1.0, &quot;data-complexity&quot;: 203.0, &quot;data-mols2grid-id-display&quot;: 0, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;cid&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3672&lt;/span&gt;&lt;br&gt;&lt;strong&gt;chemical_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Ibuprofen&lt;/span&gt;&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)CC1=CC=C(C=C1)C(C)C(=O)O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;ec_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;239-784-6&lt;/span&gt;&lt;br&gt;&lt;strong&gt;cas_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;79261-49-7 (potassium salt)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;molecular weight&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;206.28&lt;/span&gt;&lt;br&gt;&lt;strong&gt;xlogp3&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3.5&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond donor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond acceptor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;rotatable bond count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;exact mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;206.13068&lt;/span&gt;&lt;br&gt;&lt;strong&gt;monoisotopic mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;206.13068&lt;/span&gt;&lt;br&gt;&lt;strong&gt;topological polar surface area&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;37.3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;heavy atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;15.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;formal charge&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;complexity&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;203.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;isotope atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;defined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;undefined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;covalently-bonded unit count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;compound is canonicalized&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Yes&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-cid&#x27;, &#x27;data-chemical_name&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-ec_number&#x27;, &#x27;data-cas_number&#x27;, &#x27;data-molecular-weight&#x27;, &#x27;data-xlogp3&#x27;, &#x27;data-hydrogen-bond-donor-count&#x27;, &#x27;data-hydrogen-bond-acceptor-count&#x27;, &#x27;data-rotatable-bond-count&#x27;, &#x27;data-exact-mass&#x27;, &#x27;data-monoisotopic-mass&#x27;, &#x27;data-topological-polar-surface-area&#x27;, &#x27;data-heavy-atom-count&#x27;, &#x27;data-formal-charge&#x27;, &#x27;data-complexity&#x27;, &#x27;data-isotope-atom-count&#x27;, &#x27;data-defined-atom-stereocenter-count&#x27;, &#x27;data-undefined-atom-stereocenter-count&#x27;, &#x27;data-covalently-bonded-unit-count&#x27;, &#x27;data-compound-is-canonicalized&#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": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mols2grid.display(df, smiles_col=\"SMILES\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "0dacfc20",
   "metadata": {},
   "source": [
    "---\n",
    "### Search only for the chemical name \n",
    "\n",
    "The previous search was listing the PubChem entries which mentioned _Ibuprofen_ anywhere in their content.\n",
    "\n",
    "Next, we will limit the search by search only in the `subject.names.value` field."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "b3de6455",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "9bedd0aee2e241719e9359282f0ab390",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/1 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Finished fetching all data. Total is 1 records.\n"
     ]
    }
   ],
   "source": [
    "# Search by name\n",
    "search_query = \"subject.names.value:Ibuprofen\"\n",
    "\n",
    "data_collection = ElasticDataCollectionSource(elastic_id=\"default\", index_key=\"pubchem\")\n",
    "page_size = 50\n",
    "\n",
    "# Prepare the data query\n",
    "query = DataQuery(\n",
    "    search_query,  # The search query to be executed\n",
    "    source=[\n",
    "        \"subject\",\n",
    "        \"attributes\",\n",
    "        \"identifiers\",\n",
    "    ],  # Which fields of documents we want to fetch\n",
    "    limit=page_size,  # The size of each request page\n",
    "    coordinates=data_collection,  # The data collection to be queries\n",
    ")\n",
    "\n",
    "\n",
    "# [Optional] Compute the number of total results matched. This can be used to monitor the pagination progress.\n",
    "count_query = deepcopy(query)\n",
    "count_query.paginated_task.parameters[\"limit\"] = 0\n",
    "count_results = api.queries.run(count_query)\n",
    "expected_total = count_results.outputs[\"data_count\"]\n",
    "expected_pages = (\n",
    "    expected_total + page_size - 1\n",
    ") // page_size  # this is simply a ceiling formula\n",
    "\n",
    "\n",
    "# Iterate through all results by fetching `page_size` results at the same time\n",
    "all_results = []\n",
    "cursor = api.queries.run_paginated_query(query)\n",
    "for result_page in tqdm(cursor, total=expected_pages):\n",
    "    all_results.extend(result_page.outputs[\"data_outputs\"])\n",
    "\n",
    "print(f\"Finished fetching all data. Total is {len(all_results)} records.\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "54bd7259",
   "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>cid</th>\n",
       "      <th>chemical_name</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>ec_number</th>\n",
       "      <th>cas_number</th>\n",
       "      <th>molecular weight</th>\n",
       "      <th>xlogp3</th>\n",
       "      <th>hydrogen bond donor count</th>\n",
       "      <th>hydrogen bond acceptor count</th>\n",
       "      <th>rotatable bond count</th>\n",
       "      <th>...</th>\n",
       "      <th>monoisotopic mass</th>\n",
       "      <th>topological polar surface area</th>\n",
       "      <th>heavy atom count</th>\n",
       "      <th>formal charge</th>\n",
       "      <th>complexity</th>\n",
       "      <th>isotope atom count</th>\n",
       "      <th>defined atom stereocenter count</th>\n",
       "      <th>undefined atom stereocenter count</th>\n",
       "      <th>covalently-bonded unit count</th>\n",
       "      <th>compound is canonicalized</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>3672</td>\n",
       "      <td>Ibuprofen</td>\n",
       "      <td>CC(C)CC1=CC=C(C=C1)C(C)C(=O)O</td>\n",
       "      <td>239-784-6</td>\n",
       "      <td>79261-49-7 (potassium salt)</td>\n",
       "      <td>206.28</td>\n",
       "      <td>3.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>...</td>\n",
       "      <td>206.13068</td>\n",
       "      <td>37.3</td>\n",
       "      <td>15.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>203.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 21 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    cid chemical_name                         SMILES  ec_number  \\\n",
       "0  3672     Ibuprofen  CC(C)CC1=CC=C(C=C1)C(C)C(=O)O  239-784-6   \n",
       "\n",
       "                    cas_number  molecular weight  xlogp3  \\\n",
       "0  79261-49-7 (potassium salt)            206.28     3.5   \n",
       "\n",
       "   hydrogen bond donor count  hydrogen bond acceptor count  \\\n",
       "0                        1.0                           2.0   \n",
       "\n",
       "   rotatable bond count  ...  monoisotopic mass  \\\n",
       "0                   4.0  ...          206.13068   \n",
       "\n",
       "   topological polar surface area  heavy atom count  formal charge  \\\n",
       "0                            37.3              15.0            0.0   \n",
       "\n",
       "   complexity  isotope atom count  defined atom stereocenter count  \\\n",
       "0       203.0                 0.0                              0.0   \n",
       "\n",
       "   undefined atom stereocenter count  covalently-bonded unit count  \\\n",
       "0                                1.0                           1.0   \n",
       "\n",
       "   compound is canonicalized  \n",
       "0                        Yes  \n",
       "\n",
       "[1 rows x 21 columns]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
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       "model_id": "91b3896a3aeb40068a700e28196c2072",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolGridWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/html": [
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       "        /* Undo an unfortunate max-width parameter\n",
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       "        max-width: none;\n",
       "\n",
       "        /* Align the table with the content */\n",
       "        padding: 0;\n",
       "\n",
       "        /* Let it breathe */\n",
       "        margin-top: 20px;\n",
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       "</style>\n",
       "\n",
       "<iframe class=\"mols2grid-iframe\" frameborder=\"0\" width=\"100%\"\n",
       "    \n",
       "    \n",
       "    allow=\"clipboard-write\"\n",
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       "    \n",
       "    sandbox=\"allow-scripts allow-same-origin allow-downloads allow-popups allow-modals\"\n",
       "    \n",
       "    srcdoc=\"\n",
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       "        &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",
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       "\tfont-size: 16px;\n",
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       "p {\n",
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       "}\n",
       "\n",
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       "/* Remove body margin inside iframe */\n",
       "body.m2g-inside-iframe {\n",
       "    margin: 0;\n",
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       "\n",
       "/* In-cell text */\n",
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       " * 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",
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       "    border-radius: 5px;\n",
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       ".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",
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       ".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-cid&quot;&gt;cid&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-chemical_name&quot;&gt;chemical_name&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-ec_number&quot;&gt;ec_number&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-cas_number&quot;&gt;cas_number&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-molecular-weight&quot;&gt;molecular-weight&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-xlogp3&quot;&gt;xlogp3&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-hydrogen-bond-donor-count&quot;&gt;hydrogen-bond-donor-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-hydrogen-bond-acceptor-count&quot;&gt;hydrogen-bond-acceptor-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-rotatable-bond-count&quot;&gt;rotatable-bond-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-exact-mass&quot;&gt;exact-mass&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-monoisotopic-mass&quot;&gt;monoisotopic-mass&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-topological-polar-surface-area&quot;&gt;topological-polar-surface-area&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-heavy-atom-count&quot;&gt;heavy-atom-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-formal-charge&quot;&gt;formal-charge&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-complexity&quot;&gt;complexity&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-isotope-atom-count&quot;&gt;isotope-atom-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-defined-atom-stereocenter-count&quot;&gt;defined-atom-stereocenter-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-undefined-atom-stereocenter-count&quot;&gt;undefined-atom-stereocenter-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-covalently-bonded-unit-count&quot;&gt;covalently-bonded-unit-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-compound-is-canonicalized&quot;&gt;compound-is-canonicalized&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-cid&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-chemical_name&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-ec_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-cas_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-molecular-weight&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-xlogp3&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-donor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-acceptor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-rotatable-bond-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-exact-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-monoisotopic-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-topological-polar-surface-area&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-heavy-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-formal-charge&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-complexity&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-isotope-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-defined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-undefined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-covalently-bonded-unit-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-compound-is-canonicalized&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-xlogp3&#x27;, &#x27;data-compound-is-canonicalized&#x27;, &#x27;data-cid&#x27;, &#x27;data-defined-atom-stereocenter-count&#x27;, &#x27;data-isotope-atom-count&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-exact-mass&#x27;, &#x27;data-heavy-atom-count&#x27;, &#x27;data-undefined-atom-stereocenter-count&#x27;, &#x27;data-ec_number&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-topological-polar-surface-area&#x27;, &#x27;data-img&#x27;, &#x27;data-molecular-weight&#x27;, &#x27;data-hydrogen-bond-acceptor-count&#x27;, &#x27;data-chemical_name&#x27;, &#x27;data-rotatable-bond-count&#x27;, &#x27;data-cas_number&#x27;, &#x27;data-monoisotopic-mass&#x27;, &#x27;data-formal-charge&#x27;, &#x27;data-covalently-bonded-unit-count&#x27;, &#x27;data-hydrogen-bond-donor-count&#x27;, &#x27;data-complexity&#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-cid&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-chemical_name&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-ec_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-cas_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-molecular-weight&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-xlogp3&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-donor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-acceptor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-rotatable-bond-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-exact-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-monoisotopic-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-topological-polar-surface-area&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-heavy-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-formal-charge&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-complexity&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-isotope-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-defined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-undefined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-covalently-bonded-unit-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-compound-is-canonicalized&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-xlogp3&quot;: 3.5, &quot;data-compound-is-canonicalized&quot;: &quot;Yes&quot;, &quot;data-cid&quot;: &quot;3672&quot;, &quot;data-defined-atom-stereocenter-count&quot;: 0.0, &quot;data-isotope-atom-count&quot;: 0.0, &quot;data-SMILES&quot;: &quot;CC(C)CC1=CC=C(C=C1)C(C)C(=O)O&quot;, &quot;data-exact-mass&quot;: 206.13068, &quot;data-heavy-atom-count&quot;: 15.0, &quot;data-undefined-atom-stereocenter-count&quot;: 1.0, &quot;data-ec_number&quot;: &quot;239-784-6&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-topological-polar-surface-area&quot;: 37.3, &quot;data-img&quot;: null, &quot;data-molecular-weight&quot;: 206.28, &quot;data-hydrogen-bond-acceptor-count&quot;: 2.0, &quot;data-chemical_name&quot;: &quot;Ibuprofen&quot;, &quot;data-rotatable-bond-count&quot;: 4.0, &quot;data-cas_number&quot;: &quot;79261-49-7 (potassium salt)&quot;, &quot;data-monoisotopic-mass&quot;: 206.13068, &quot;data-formal-charge&quot;: 0.0, &quot;data-covalently-bonded-unit-count&quot;: 1.0, &quot;data-hydrogen-bond-donor-count&quot;: 1.0, &quot;data-complexity&quot;: 203.0, &quot;data-mols2grid-id-display&quot;: 0, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;cid&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3672&lt;/span&gt;&lt;br&gt;&lt;strong&gt;chemical_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Ibuprofen&lt;/span&gt;&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;CC(C)CC1=CC=C(C=C1)C(C)C(=O)O&lt;/span&gt;&lt;br&gt;&lt;strong&gt;ec_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;239-784-6&lt;/span&gt;&lt;br&gt;&lt;strong&gt;cas_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;79261-49-7 (potassium salt)&lt;/span&gt;&lt;br&gt;&lt;strong&gt;molecular weight&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;206.28&lt;/span&gt;&lt;br&gt;&lt;strong&gt;xlogp3&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;3.5&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond donor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond acceptor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;rotatable bond count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;exact mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;206.13068&lt;/span&gt;&lt;br&gt;&lt;strong&gt;monoisotopic mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;206.13068&lt;/span&gt;&lt;br&gt;&lt;strong&gt;topological polar surface area&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;37.3&lt;/span&gt;&lt;br&gt;&lt;strong&gt;heavy atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;15.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;formal charge&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;complexity&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;203.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;isotope atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;defined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;undefined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;covalently-bonded unit count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;compound is canonicalized&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Yes&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-cid&#x27;, &#x27;data-chemical_name&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-ec_number&#x27;, &#x27;data-cas_number&#x27;, &#x27;data-molecular-weight&#x27;, &#x27;data-xlogp3&#x27;, &#x27;data-hydrogen-bond-donor-count&#x27;, &#x27;data-hydrogen-bond-acceptor-count&#x27;, &#x27;data-rotatable-bond-count&#x27;, &#x27;data-exact-mass&#x27;, &#x27;data-monoisotopic-mass&#x27;, &#x27;data-topological-polar-surface-area&#x27;, &#x27;data-heavy-atom-count&#x27;, &#x27;data-formal-charge&#x27;, &#x27;data-complexity&#x27;, &#x27;data-isotope-atom-count&#x27;, &#x27;data-defined-atom-stereocenter-count&#x27;, &#x27;data-undefined-atom-stereocenter-count&#x27;, &#x27;data-covalently-bonded-unit-count&#x27;, &#x27;data-compound-is-canonicalized&#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": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Parsing results. From the raw results, we will fetch\n",
    "# - The CID of the PubChem record\n",
    "# - The name of the chemical\n",
    "# - The SMILES\n",
    "# - The EC and CAS Numbers\n",
    "# - The chemical and physical properties reported in PubChem, e.g. solubulity, molecular weight, etc\n",
    "\n",
    "results_table = []\n",
    "for row in all_results:\n",
    "    result = {\n",
    "        \"cid\": \"\",\n",
    "        \"chemical_name\": \"\",\n",
    "        \"SMILES\": \"\",\n",
    "        \"ec_number\": \"\",\n",
    "        \"cas_number\": \"\",\n",
    "    }\n",
    "    for ref in row[\"_source\"][\"identifiers\"]:\n",
    "        if ref[\"type\"] == \"cid\":\n",
    "            result[\"cid\"] = ref[\"value\"]\n",
    "\n",
    "    for ref in row[\"_source\"][\"subject\"][\"identifiers\"]:\n",
    "        if ref[\"type\"] == \"smiles\":\n",
    "            result[\"SMILES\"] = ref[\"value\"]\n",
    "        if ref[\"type\"] == \"echa_ec_number\":\n",
    "            result[\"ec_number\"] = ref[\"value\"]\n",
    "        if ref[\"type\"] == \"cas_number\":\n",
    "            result[\"cas_number\"] = ref[\"value\"]\n",
    "\n",
    "    for ref in row[\"_source\"][\"subject\"][\"names\"]:\n",
    "        if ref[\"type\"] == \"chemical_name\":\n",
    "            result[\"chemical_name\"] = ref[\"value\"]\n",
    "\n",
    "    for attribute in row[\"_source\"][\"attributes\"]:\n",
    "        for predicate in attribute[\"predicates\"]:\n",
    "            value = predicate[\"value\"][\"name\"]\n",
    "            if \"nominal_value\" in predicate:\n",
    "                value = predicate[\"nominal_value\"][\"value\"]\n",
    "            elif \"numerical_value\" in predicate:\n",
    "                value = predicate[\"numerical_value\"][\"val\"]\n",
    "            result[predicate[\"key\"][\"name\"]] = value\n",
    "\n",
    "    results_table.append(result)\n",
    "\n",
    "\n",
    "# Display the results table\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)\n",
    "\n",
    "# Visualize the molecules\n",
    "mols2grid.display(df, smiles_col=\"SMILES\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3cfc9c32",
   "metadata": {},
   "source": [
    "---\n",
    "## Search PubChem by SMILES"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "10f3937d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "b94c2c00070c47db99dd4ce1fab7eb23",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/1 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Finished fetching all data. Total is 3 records.\n"
     ]
    }
   ],
   "source": [
    "# Search by name\n",
    "search_smiles = \"C1=CC=C2C(=C1)C(=CN2)CCO\"\n",
    "search_query = f'subject.identifiers._name:\"smiles#{search_smiles.lower()}\"'\n",
    "\n",
    "data_collection = ElasticDataCollectionSource(elastic_id=\"default\", index_key=\"pubchem\")\n",
    "page_size = 50\n",
    "\n",
    "# Prepare the data query\n",
    "query = DataQuery(\n",
    "    search_query,  # The search query to be executed\n",
    "    source=[\n",
    "        \"subject\",\n",
    "        \"attributes\",\n",
    "        \"identifiers\",\n",
    "    ],  # Which fields of documents we want to fetch\n",
    "    limit=page_size,  # The size of each request page\n",
    "    coordinates=data_collection,  # The data collection to be queries\n",
    ")\n",
    "\n",
    "\n",
    "# [Optional] Compute the number of total results matched. This can be used to monitor the pagination progress.\n",
    "count_query = deepcopy(query)\n",
    "count_query.paginated_task.parameters[\"limit\"] = 0\n",
    "count_results = api.queries.run(count_query)\n",
    "expected_total = count_results.outputs[\"data_count\"]\n",
    "expected_pages = (\n",
    "    expected_total + page_size - 1\n",
    ") // page_size  # this is simply a ceiling formula\n",
    "\n",
    "\n",
    "# Iterate through all results by fetching `page_size` results at the same time\n",
    "all_results = []\n",
    "cursor = api.queries.run_paginated_query(query)\n",
    "for result_page in tqdm(cursor, total=expected_pages):\n",
    "    all_results.extend(result_page.outputs[\"data_outputs\"])\n",
    "\n",
    "print(f\"Finished fetching all data. Total is {len(all_results)} records.\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "df310ef1",
   "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>cid</th>\n",
       "      <th>chemical_name</th>\n",
       "      <th>SMILES</th>\n",
       "      <th>ec_number</th>\n",
       "      <th>cas_number</th>\n",
       "      <th>molecular weight</th>\n",
       "      <th>xlogp3</th>\n",
       "      <th>hydrogen bond donor count</th>\n",
       "      <th>hydrogen bond acceptor count</th>\n",
       "      <th>rotatable bond count</th>\n",
       "      <th>...</th>\n",
       "      <th>monoisotopic mass</th>\n",
       "      <th>topological polar surface area</th>\n",
       "      <th>heavy atom count</th>\n",
       "      <th>formal charge</th>\n",
       "      <th>complexity</th>\n",
       "      <th>isotope atom count</th>\n",
       "      <th>defined atom stereocenter count</th>\n",
       "      <th>undefined atom stereocenter count</th>\n",
       "      <th>covalently-bonded unit count</th>\n",
       "      <th>compound is canonicalized</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>11263702</td>\n",
       "      <td></td>\n",
       "      <td>C1=CC=C2C(=C1)C(=CN2)CCO</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>166.23</td>\n",
       "      <td>1.8</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>...</td>\n",
       "      <td>166.115448</td>\n",
       "      <td>36.0</td>\n",
       "      <td>12.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>149.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>101132237</td>\n",
       "      <td></td>\n",
       "      <td>C1=CC=C2C(=C1)C(=CN2)CCO</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>165.22</td>\n",
       "      <td>1.8</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>...</td>\n",
       "      <td>165.109171</td>\n",
       "      <td>36.0</td>\n",
       "      <td>12.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>149.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>10685</td>\n",
       "      <td>Tryptophol</td>\n",
       "      <td>C1=CC=C2C(=C1)C(=CN2)CCO</td>\n",
       "      <td>208-393-2</td>\n",
       "      <td>526-55-6</td>\n",
       "      <td>161.20</td>\n",
       "      <td>1.8</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>...</td>\n",
       "      <td>161.084064</td>\n",
       "      <td>36.0</td>\n",
       "      <td>12.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>149.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>3 rows × 21 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "         cid chemical_name                    SMILES  ec_number cas_number  \\\n",
       "0   11263702                C1=CC=C2C(=C1)C(=CN2)CCO                         \n",
       "1  101132237                C1=CC=C2C(=C1)C(=CN2)CCO                         \n",
       "2      10685    Tryptophol  C1=CC=C2C(=C1)C(=CN2)CCO  208-393-2   526-55-6   \n",
       "\n",
       "   molecular weight  xlogp3  hydrogen bond donor count  \\\n",
       "0            166.23     1.8                        2.0   \n",
       "1            165.22     1.8                        2.0   \n",
       "2            161.20     1.8                        2.0   \n",
       "\n",
       "   hydrogen bond acceptor count  rotatable bond count  ...  monoisotopic mass  \\\n",
       "0                           1.0                   2.0  ...         166.115448   \n",
       "1                           1.0                   2.0  ...         165.109171   \n",
       "2                           1.0                   2.0  ...         161.084064   \n",
       "\n",
       "   topological polar surface area  heavy atom count  formal charge  \\\n",
       "0                            36.0              12.0            0.0   \n",
       "1                            36.0              12.0            0.0   \n",
       "2                            36.0              12.0            0.0   \n",
       "\n",
       "   complexity  isotope atom count  defined atom stereocenter count  \\\n",
       "0       149.0                 5.0                              0.0   \n",
       "1       149.0                 4.0                              0.0   \n",
       "2       149.0                 0.0                              0.0   \n",
       "\n",
       "   undefined atom stereocenter count  covalently-bonded unit count  \\\n",
       "0                                0.0                           1.0   \n",
       "1                                0.0                           1.0   \n",
       "2                                0.0                           1.0   \n",
       "\n",
       "   compound is canonicalized  \n",
       "0                        Yes  \n",
       "1                        Yes  \n",
       "2                        Yes  \n",
       "\n",
       "[3 rows x 21 columns]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "3e7a6666be5c4fc38baa0352c6a3b70f",
       "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-cid&quot;&gt;cid&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-chemical_name&quot;&gt;chemical_name&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-ec_number&quot;&gt;ec_number&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-cas_number&quot;&gt;cas_number&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-molecular-weight&quot;&gt;molecular-weight&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-xlogp3&quot;&gt;xlogp3&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-hydrogen-bond-donor-count&quot;&gt;hydrogen-bond-donor-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-hydrogen-bond-acceptor-count&quot;&gt;hydrogen-bond-acceptor-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-rotatable-bond-count&quot;&gt;rotatable-bond-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-exact-mass&quot;&gt;exact-mass&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-monoisotopic-mass&quot;&gt;monoisotopic-mass&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-topological-polar-surface-area&quot;&gt;topological-polar-surface-area&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-heavy-atom-count&quot;&gt;heavy-atom-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-formal-charge&quot;&gt;formal-charge&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-complexity&quot;&gt;complexity&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-isotope-atom-count&quot;&gt;isotope-atom-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-defined-atom-stereocenter-count&quot;&gt;defined-atom-stereocenter-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-undefined-atom-stereocenter-count&quot;&gt;undefined-atom-stereocenter-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-covalently-bonded-unit-count&quot;&gt;covalently-bonded-unit-count&lt;/option&gt;\n",
       "                                \n",
       "                            \n",
       "                                \n",
       "                                \n",
       "                                \n",
       "                            &lt;option value=&quot;data-compound-is-canonicalized&quot;&gt;compound-is-canonicalized&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-cid&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-chemical_name&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-ec_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-cas_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-molecular-weight&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-xlogp3&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-donor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-acceptor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-rotatable-bond-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-exact-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-monoisotopic-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-topological-polar-surface-area&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-heavy-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-formal-charge&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-complexity&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-isotope-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-defined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-undefined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-covalently-bonded-unit-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-compound-is-canonicalized&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-xlogp3&#x27;, &#x27;data-compound-is-canonicalized&#x27;, &#x27;data-cid&#x27;, &#x27;data-defined-atom-stereocenter-count&#x27;, &#x27;data-isotope-atom-count&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-exact-mass&#x27;, &#x27;data-heavy-atom-count&#x27;, &#x27;data-undefined-atom-stereocenter-count&#x27;, &#x27;data-ec_number&#x27;, &#x27;data-mols2grid-id&#x27;, &#x27;data-topological-polar-surface-area&#x27;, &#x27;data-img&#x27;, &#x27;data-molecular-weight&#x27;, &#x27;data-hydrogen-bond-acceptor-count&#x27;, &#x27;data-chemical_name&#x27;, &#x27;data-rotatable-bond-count&#x27;, &#x27;data-cas_number&#x27;, &#x27;data-monoisotopic-mass&#x27;, &#x27;data-formal-charge&#x27;, &#x27;data-covalently-bonded-unit-count&#x27;, &#x27;data-hydrogen-bond-donor-count&#x27;, &#x27;data-complexity&#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-cid&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-chemical_name&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-ec_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-cas_number&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-molecular-weight&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-xlogp3&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-donor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-hydrogen-bond-acceptor-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-rotatable-bond-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-exact-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-monoisotopic-mass&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-topological-polar-surface-area&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-heavy-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-formal-charge&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-complexity&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-isotope-atom-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-defined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-undefined-atom-stereocenter-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-covalently-bonded-unit-count&quot; style=&quot;display: none;&quot;&gt;&lt;/div&gt;&lt;div class=&quot;data data-compound-is-canonicalized&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-xlogp3&quot;: 1.8, &quot;data-compound-is-canonicalized&quot;: &quot;Yes&quot;, &quot;data-cid&quot;: &quot;11263702&quot;, &quot;data-defined-atom-stereocenter-count&quot;: 0.0, &quot;data-isotope-atom-count&quot;: 5.0, &quot;data-SMILES&quot;: &quot;C1=CC=C2C(=C1)C(=CN2)CCO&quot;, &quot;data-exact-mass&quot;: 166.115448, &quot;data-heavy-atom-count&quot;: 12.0, &quot;data-undefined-atom-stereocenter-count&quot;: 0.0, &quot;data-ec_number&quot;: &quot;&quot;, &quot;mols2grid-id&quot;: 0, &quot;data-topological-polar-surface-area&quot;: 36.0, &quot;data-img&quot;: null, &quot;data-molecular-weight&quot;: 166.23, &quot;data-hydrogen-bond-acceptor-count&quot;: 1.0, &quot;data-chemical_name&quot;: &quot;&quot;, &quot;data-rotatable-bond-count&quot;: 2.0, &quot;data-cas_number&quot;: &quot;&quot;, &quot;data-monoisotopic-mass&quot;: 166.115448, &quot;data-formal-charge&quot;: 0.0, &quot;data-covalently-bonded-unit-count&quot;: 1.0, &quot;data-hydrogen-bond-donor-count&quot;: 2.0, &quot;data-complexity&quot;: 149.0, &quot;data-mols2grid-id-display&quot;: 0, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;cid&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;11263702&lt;/span&gt;&lt;br&gt;&lt;strong&gt;chemical_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;&lt;/span&gt;&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C1=CC=C2C(=C1)C(=CN2)CCO&lt;/span&gt;&lt;br&gt;&lt;strong&gt;ec_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;&lt;/span&gt;&lt;br&gt;&lt;strong&gt;cas_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;&lt;/span&gt;&lt;br&gt;&lt;strong&gt;molecular weight&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;166.23&lt;/span&gt;&lt;br&gt;&lt;strong&gt;xlogp3&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.8&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond donor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond acceptor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;rotatable bond count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;exact mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;166.115448&lt;/span&gt;&lt;br&gt;&lt;strong&gt;monoisotopic mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;166.115448&lt;/span&gt;&lt;br&gt;&lt;strong&gt;topological polar surface area&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;36.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;heavy atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;12.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;formal charge&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;complexity&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;149.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;isotope atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;5.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;defined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;undefined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;covalently-bonded unit count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;compound is canonicalized&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Yes&lt;/span&gt;&quot;}, {&quot;data-xlogp3&quot;: 1.8, &quot;data-compound-is-canonicalized&quot;: &quot;Yes&quot;, &quot;data-cid&quot;: &quot;101132237&quot;, &quot;data-defined-atom-stereocenter-count&quot;: 0.0, &quot;data-isotope-atom-count&quot;: 4.0, &quot;data-SMILES&quot;: &quot;C1=CC=C2C(=C1)C(=CN2)CCO&quot;, &quot;data-exact-mass&quot;: 165.109170958, &quot;data-heavy-atom-count&quot;: 12.0, &quot;data-undefined-atom-stereocenter-count&quot;: 0.0, &quot;data-ec_number&quot;: &quot;&quot;, &quot;mols2grid-id&quot;: 1, &quot;data-topological-polar-surface-area&quot;: 36.0, &quot;data-img&quot;: null, &quot;data-molecular-weight&quot;: 165.22, &quot;data-hydrogen-bond-acceptor-count&quot;: 1.0, &quot;data-chemical_name&quot;: &quot;&quot;, &quot;data-rotatable-bond-count&quot;: 2.0, &quot;data-cas_number&quot;: &quot;&quot;, &quot;data-monoisotopic-mass&quot;: 165.109170958, &quot;data-formal-charge&quot;: 0.0, &quot;data-covalently-bonded-unit-count&quot;: 1.0, &quot;data-hydrogen-bond-donor-count&quot;: 2.0, &quot;data-complexity&quot;: 149.0, &quot;data-mols2grid-id-display&quot;: 1, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;cid&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;101132237&lt;/span&gt;&lt;br&gt;&lt;strong&gt;chemical_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;&lt;/span&gt;&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C1=CC=C2C(=C1)C(=CN2)CCO&lt;/span&gt;&lt;br&gt;&lt;strong&gt;ec_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;&lt;/span&gt;&lt;br&gt;&lt;strong&gt;cas_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;&lt;/span&gt;&lt;br&gt;&lt;strong&gt;molecular weight&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;165.22&lt;/span&gt;&lt;br&gt;&lt;strong&gt;xlogp3&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.8&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond donor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond acceptor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;rotatable bond count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;exact mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;165.109170958&lt;/span&gt;&lt;br&gt;&lt;strong&gt;monoisotopic mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;165.109170958&lt;/span&gt;&lt;br&gt;&lt;strong&gt;topological polar surface area&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;36.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;heavy atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;12.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;formal charge&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;complexity&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;149.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;isotope atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;4.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;defined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;undefined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;covalently-bonded unit count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;compound is canonicalized&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Yes&lt;/span&gt;&quot;}, {&quot;data-xlogp3&quot;: 1.8, &quot;data-compound-is-canonicalized&quot;: &quot;Yes&quot;, &quot;data-cid&quot;: &quot;10685&quot;, &quot;data-defined-atom-stereocenter-count&quot;: 0.0, &quot;data-isotope-atom-count&quot;: 0.0, &quot;data-SMILES&quot;: &quot;C1=CC=C2C(=C1)C(=CN2)CCO&quot;, &quot;data-exact-mass&quot;: 161.084064, &quot;data-heavy-atom-count&quot;: 12.0, &quot;data-undefined-atom-stereocenter-count&quot;: 0.0, &quot;data-ec_number&quot;: &quot;208-393-2&quot;, &quot;mols2grid-id&quot;: 2, &quot;data-topological-polar-surface-area&quot;: 36.0, &quot;data-img&quot;: null, &quot;data-molecular-weight&quot;: 161.2, &quot;data-hydrogen-bond-acceptor-count&quot;: 1.0, &quot;data-chemical_name&quot;: &quot;Tryptophol&quot;, &quot;data-rotatable-bond-count&quot;: 2.0, &quot;data-cas_number&quot;: &quot;526-55-6&quot;, &quot;data-monoisotopic-mass&quot;: 161.084064, &quot;data-formal-charge&quot;: 0.0, &quot;data-covalently-bonded-unit-count&quot;: 1.0, &quot;data-hydrogen-bond-donor-count&quot;: 2.0, &quot;data-complexity&quot;: 149.0, &quot;data-mols2grid-id-display&quot;: 2, &quot;m2g-tooltip&quot;: &quot;&lt;strong&gt;cid&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;10685&lt;/span&gt;&lt;br&gt;&lt;strong&gt;chemical_name&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Tryptophol&lt;/span&gt;&lt;br&gt;&lt;strong&gt;SMILES&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;C1=CC=C2C(=C1)C(=CN2)CCO&lt;/span&gt;&lt;br&gt;&lt;strong&gt;ec_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;208-393-2&lt;/span&gt;&lt;br&gt;&lt;strong&gt;cas_number&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;526-55-6&lt;/span&gt;&lt;br&gt;&lt;strong&gt;molecular weight&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;161.2&lt;/span&gt;&lt;br&gt;&lt;strong&gt;xlogp3&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.8&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond donor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;hydrogen bond acceptor count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;rotatable bond count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;2.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;exact mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;161.084064&lt;/span&gt;&lt;br&gt;&lt;strong&gt;monoisotopic mass&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;161.084064&lt;/span&gt;&lt;br&gt;&lt;strong&gt;topological polar surface area&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;36.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;heavy atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;12.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;formal charge&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;complexity&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;149.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;isotope atom count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;defined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;undefined atom stereocenter count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;0.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;covalently-bonded unit count&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;1.0&lt;/span&gt;&lt;br&gt;&lt;strong&gt;compound is canonicalized&lt;/strong&gt;: &lt;span class=\\&quot;copy-me\\&quot;&gt;Yes&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-cid&#x27;, &#x27;data-chemical_name&#x27;, &#x27;data-SMILES&#x27;, &#x27;data-ec_number&#x27;, &#x27;data-cas_number&#x27;, &#x27;data-molecular-weight&#x27;, &#x27;data-xlogp3&#x27;, &#x27;data-hydrogen-bond-donor-count&#x27;, &#x27;data-hydrogen-bond-acceptor-count&#x27;, &#x27;data-rotatable-bond-count&#x27;, &#x27;data-exact-mass&#x27;, &#x27;data-monoisotopic-mass&#x27;, &#x27;data-topological-polar-surface-area&#x27;, &#x27;data-heavy-atom-count&#x27;, &#x27;data-formal-charge&#x27;, &#x27;data-complexity&#x27;, &#x27;data-isotope-atom-count&#x27;, &#x27;data-defined-atom-stereocenter-count&#x27;, &#x27;data-undefined-atom-stereocenter-count&#x27;, &#x27;data-covalently-bonded-unit-count&#x27;, &#x27;data-compound-is-canonicalized&#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": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Parsing results. From the raw results, we will fetch\n",
    "# - The CID of the PubChem record\n",
    "# - The name of the chemical\n",
    "# - The SMILES\n",
    "# - The EC and CAS Numbers\n",
    "# - The chemical and physical properties reported in PubChem, e.g. solubulity, molecular weight, etc\n",
    "\n",
    "results_table = []\n",
    "for row in all_results:\n",
    "    result = {\n",
    "        \"cid\": \"\",\n",
    "        \"chemical_name\": \"\",\n",
    "        \"SMILES\": \"\",\n",
    "        \"ec_number\": \"\",\n",
    "        \"cas_number\": \"\",\n",
    "    }\n",
    "    for ref in row[\"_source\"][\"identifiers\"]:\n",
    "        if ref[\"type\"] == \"cid\":\n",
    "            result[\"cid\"] = ref[\"value\"]\n",
    "\n",
    "    for ref in row[\"_source\"][\"subject\"][\"identifiers\"]:\n",
    "        if ref[\"type\"] == \"smiles\":\n",
    "            result[\"SMILES\"] = ref[\"value\"]\n",
    "        if ref[\"type\"] == \"echa_ec_number\":\n",
    "            result[\"ec_number\"] = ref[\"value\"]\n",
    "        if ref[\"type\"] == \"cas_number\":\n",
    "            result[\"cas_number\"] = ref[\"value\"]\n",
    "\n",
    "    for ref in row[\"_source\"][\"subject\"][\"names\"]:\n",
    "        if ref[\"type\"] == \"chemical_name\":\n",
    "            result[\"chemical_name\"] = ref[\"value\"]\n",
    "\n",
    "    for attribute in row[\"_source\"][\"attributes\"]:\n",
    "        for predicate in attribute[\"predicates\"]:\n",
    "            value = predicate[\"value\"][\"name\"]\n",
    "            if \"nominal_value\" in predicate:\n",
    "                value = predicate[\"nominal_value\"][\"value\"]\n",
    "            elif \"numerical_value\" in predicate:\n",
    "                value = predicate[\"numerical_value\"][\"val\"]\n",
    "            result[predicate[\"key\"][\"name\"]] = value\n",
    "\n",
    "    results_table.append(result)\n",
    "\n",
    "# Display the results table\n",
    "df = pd.DataFrame(results_table)\n",
    "display(df)\n",
    "\n",
    "# Visualize the molecules\n",
    "mols2grid.display(df, smiles_col=\"SMILES\")"
   ]
  }
 ],
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