RDKit

rdkit.orgsite

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Cheminformatics

added

2026-10-10

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1. ▲
   RDKit.js npmjs.com

   site category #cheminformatics link ↗
2. ▲
   rdkit github.com

   tool category #python link ↗

   Cheminformatics software & machine learning toolkit.

   
3. ▲
   CDK (Chemistry Development Kit) sourceforge.net

   site category #cheminformatics link ↗
   
4. ▲
   rd_filters github.com

   tool category #cheminformatics link ↗
5. ▲
   Chemistry Development Kit github.com

   tool category #computational-biology link ↗

   Cheminformatics software & machine learning tools.

   
6. ▲
   RDchiral github.com

   tool category #cheminformatics link ↗

Cheminformatics › Libraries > General Purpose: “Collection of cheminformatics and machine-learning software written in C++ and Python.”