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rdkit

authentic

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.

When to use

• SMILES/SDF parsing
• descriptors (MW, LogP, TPSA)
• fingerprints
• substructure search
• 2D/3D generation
• similarity
• reactions
• advanced control and custom sanitization

When not to use

• standard workflows with simpler interface

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