rdkit

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18.1k19973 months ago

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.

Quick Install

npxskills add k-dense-ai/claude-scientific-skills--skill rdkit

Instructions

No instructions available

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Tags & Topics

ai-scientistbioinformaticschemoinformaticsclaudeclaude-skillsclaudecode