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rdkit
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Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
By tools-only schedule Updated 2/12/2026 Install via CLI
npx skills add https://github.com/tools-only/X-Skills --skill rdkit
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