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    14 repositories

    • molpy

      Public
      [WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science
      infrastructuremolecular-dynamicscomputational-chemistry
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6•34•0•0•Updated Mar 13, 2025Mar 13, 2025

    • molpot

      Public
      [WIP] Machine Learning Molecular ForceField Training and Deploying Framework
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•5•1•0•Updated Mar 12, 2025Mar 12, 2025

    • molcrafts

      Public
      [WIP]
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Mar 10, 2025Mar 10, 2025

    • chemfile-testcases

      Public
      Test files for chemfiles
      Arc
      •4•0•0•0•Updated Jan 29, 2025Jan 29, 2025

    • molcpp

      Public
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jan 26, 2025Jan 26, 2025

    • molexp

      Public
      [WIP] Molecular experiment managerment
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•3•Updated Jan 24, 2025Jan 24, 2025

    • molpack

      Public
      [WIP] Initial configurations generator for molecular simulations
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jan 13, 2025Jan 13, 2025

    • moldb

      Public
      [WIP] a multi-backend database for molecule storage
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Oct 28, 2024Oct 28, 2024

    • moljs

      Public
      [WIP]
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jun 21, 2024Jun 21, 2024

    • molvis

      Public
      [WIP] Interactive visualization and editor for molecules
      TypeScript
      •0•0•0•0•Updated Jun 18, 2024Jun 18, 2024

    • molana

      Public
      [WIP] Molecular dynamics analysis collection
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•1•Updated Nov 28, 2023Nov 28, 2023

    • hamilton

      Public
      Your single tool to express data, ML, and LLM pipelines with simple python functions. Runs anywhere that python runs, E.G. spark, airflow, jupyter, fastapi, etc. Incrementally adoptable. Use Hamilton to build testable, reusable, and self-documenting dataflows with lineage and metadata out of the box.
      Python
      •
      BSD 3-Clause Clear License
      •138•0•0•0•Updated Nov 21, 2023Nov 21, 2023

    • chemfiles

      Public
      Library for reading and writing chemistry files
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •51•0•0•0•Updated Sep 27, 2023Sep 27, 2023

    • chemfiles.js

      Public
      [WIP] Javascript (node.js and browser) bindings to chemfiles
      TypeScript
      •2•0•0•0•Updated Mar 23, 2023Mar 23, 2023