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datamol

authentic

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including 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.

When to use

• SMILES parsing
• standardization
• descriptors
• fingerprints
• clustering
• 3D conformers
• parallel processing
• molecular format conversion

When not to use

• advanced control
• custom parameters

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