rdkit

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.

#cheminformatics#data-analysis#machine-learning#rdkit

Quick Install

>_npx skills add davila7/claude-code-templates

Documentation

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Author

davila7

@davila7

View on GitHub

Repository

Repositorydavila7/claude-code-templates

Stars22,267

Last UpdatedMar 7, 2026

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