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Top CHEMINFORMATICS GitHub Repositories & Tools (2026)

Discover the most starred and trending open source tools tagged with #cheminformatics.

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3 matching projects · updated Sep 28, 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

488 ↑ +1 today

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

The Chemical Data Processing Toolkit

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

18 ↑ +1 today

#3 TRENDING chemplexity/molecules JavaScript 2014

chemical graph theory library for JavaScript

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

17 ↑ +1 today

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