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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.
Install Skill
1Download skill
2Enable skills in Claude
Open claude.ai/settings/capabilities and find the "Skills" section
3Upload to Claude
Click "Upload skill" and select the downloaded ZIP file
Note: Please verify skill by going through its instructions before using it.