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.
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Skill Details
GitHub Stars
8.6k
GitHub Forks
1k
Created
Jan 2026
Last Updated
4 months ago
tools
tools scientific computing
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