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Cheminformatics GitHub Repositories (2026) · Open Source Tools

Discover the best Cheminformatics open source repositories on GitHub. Explore trending tools, live star counts, source code, and developer projects updated daily.

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6 matching projects · updated Nov 12, 2026 How we rank ↗

#1 TRENDING openbabel/openbabel C++ 2008

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

◇ c-plus-plus ◇ chemical-data ◇ chemical-toolbox ◇ cheminformatics

494 ↑ +7 today

#2 TRENDING epam/Indigo C++ 2015

Universal cheminformatics toolkit, utilities and database search tools

◇ bingo ◇ cheminformatics ◇ chemistry ◇ dotnet

134 ↑ +2 today

#3 TRENDING SamChemMan/Octet-Draw TypeScript NEW 2026

Free, open-source chemical drawing for Mac, Windows and Linux. Opens and saves ChemDraw files (CDXML, CDX). Works offline.

◇ cdxml ◇ chemdraw ◇ chemical-structures ◇ cheminformatics

16 ↑ +1 today

#4 TRENDING molinfo-vienna/CDPKit C++ 2017

The Chemical Data Processing Toolkit

◇ cheminformatics ◇ computational-chemistry ◇ computer-aided-drug-design ◇ pharmacophore-modelling

18 ↑ +1 today

#5 TRENDING cdk/cdk Java 2010

The Chemistry Development Kit

◇ bioinformatics ◇ blueobelisk ◇ cheminformatics ◇ chemistry

180 ↑ +1 today

#6 TRENDING chemplexity/molecules JavaScript 2014

chemical graph theory library for JavaScript

◇ cheminformatics ◇ chemistry ◇ d3-visualization ◇ graph-theory

17 ↑ +1 today

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