Repositories list

• index

  Public
  TypeScript

  •

  MIT License

  •0•0•0•0•Updated Mar 28, 2025Mar 28, 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 28, 2025Mar 28, 2025

• features

  Public
  Shell

  •

  MIT License

  •0•0•0•1•Updated Mar 24, 2025Mar 24, 2025

• molvis

  Public
  [WIP] interactive molecule visualization lib

  TypeScript

  •

  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated Mar 22, 2025Mar 22, 2025

• 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•35•0•0•Updated Mar 18, 2025Mar 18, 2025

• chemfile-testcases

  Public
  Test files for chemfiles

  Arc

  •4•0•0•0•Updated Mar 18, 2025Mar 18, 2025

• molcrafts

  Public
  [WIP]

  Shell

  •

  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated Mar 10, 2025Mar 10, 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

• h5md

  Public
  H5MD : HDF5 for molecular data

  Python

  •

  GNU General Public License v3.0

  •3•0•0•0•Updated Sep 4, 2024Sep 4, 2024

• moljs

  Public
  [WIP]

  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated Jun 21, 2024Jun 21, 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

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  BSD 3-Clause Clear License

  •143•0•0•0•Updated Nov 21, 2023Nov 21, 2023

• chemfiles

  Public
  Library for reading and writing chemistry files

  C++

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  BSD 3-Clause "New" or "Revised" License

  •52•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