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datamol

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

Target: Target not categorized. Automatically collected · unverified.

Use with Claude Desktop

A guide for this combination is not available yet, and compatibility has not been verified.

Requirements

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