Top 23 Chemistry Open-Source Projects

• chemprop

  1 1,531 8.9 Python

  Message Passing Neural Networks for Molecule Property Prediction

  

• awesome-python-chemistry

  2 1,026 4.9

  A curated list of Python packages related to chemistry

• InfluxDB

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• openbabel

  3 987 6.3 C++

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

  

• psi4

  2 920 8.7 C++

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  

• chemicalx

  5 700 3.1 Python

  A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

  

• awesome-cheminformatics

  2 638 1.3

  A curated list of Cheminformatics libraries and software.

Project mention: Schrödinger license anyone ? | /r/bioinformatics | 2023-04-26

• thermo

  2 588 9.2 Python

  Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

• WorkOS

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• dmol-book

  5 578 3.4 Jupyter Notebook

  Deep learning for molecules and materials book

Project mention: Best machine learning course for academic research? | /r/AskAcademia | 2023-05-12

A chemical engineering professor of mine wrote an open-sourse online book that I really enjoyed. dmol.pub

• nwchem

  4 460 9.7 Fortran

  NWChem: Open Source High-Performance Computational Chemistry

• avogadrolibs

  1 403 9.9 C++

  Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

  

• PubChemPy

  1 357 0.0 Python

  Python wrapper for the PubChem PUG REST API.

• asciiMol

  5 350 2.8 Python

  Curses based ASCII molecule viewer for terminals.

Project mention: How would you work effectively with an extremely slow 56Kbps connection? | /r/linux | 2023-12-05

Eventually I'll explore also the Mosh shell to deal with connection instabilities, but so far a disconnect would not cause any data loss, I just have to reconnect and Tmux will resume everything. Heck, I've even gone as far as visualizing molecules in 3D with ASCII MOL (https://github.com/dewberryants/asciiMol).

• rxnmapper

  1 259 4.5 Python

  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

  

• ribbon

  1 239 0.0 Go

  Ribbon diagrams of proteins in #golang. (by fogleman)

• opem

  2 185 6.4 Python

  OPEM (Open Source PEM Fuel Cell Simulation Tool)

  

• chemics

  4 160 7.7 Python

  A Python package for chemical engineering

  

• ScaffoldGraph

  1 158 2.7 Python

  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

  

• chanim

  2 134 0.0 Python

  Animation engine for explanatory chemistry videos

• Sandboxels

  11 133 9.9 JavaScript

  Sandboxels is an in-browser falling sand simulation game, with mechanics such as heat simulation, electricity, density, chemical reactions, fire, and over 500 unique elements to play with.

  

Project mention: R74n | news.ycombinator.com | 2024-04-23

It may be better to post the project https://sandboxels.r74n.com/ instead of the whole site. Do you want to post it?

• SENPAI

  5 125 5.0 C

  Molecular dynamics simulation software

  

• awesome-chemical-engineering-education

  1 99 4.5

  A curated list of online chemical engineering education resources

Project mention: Resources for ChE student | /r/ChemicalEngineering | 2023-08-03

• Atomic-Periodic-Table.Android

  3 89 0.0 Kotlin

  Atomic - Periodic Table

• awesome-drug-pair-scoring

  4 85 0.0

  Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

  

• SaaSHub

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Chemistry related posts

• Best machine learning course for academic research?
  1 project | /r/AskAcademia | 12 May 2023
• -ite used as a suffix for both a demonym and mineral
  1 project | /r/etymology | 2 May 2023
• Schrödinger license anyone ?
  1 project | /r/bioinformatics | 26 Apr 2023
• [Deep Learning] deep learning for molecules & materials
  1 project | /r/michaelaalcorn | 25 Apr 2023
• Cheaper/free alternatives to ChemDraw?
  1 project | /r/OrganicChemistry | 18 Feb 2023
• Nicely typeset chemical SMILES
  1 project | /r/LaTeX | 18 Jan 2023
• Chemics v23.1 is now available
  1 project | /r/Python | 1 Jan 2023
• A note from our sponsor - SaaSHub
  www.saashub.com | 26 Apr 2024

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