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molecular-descriptors

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Calculates molecular fingerprints (ECFP/Morgan, FCFP, MACCS, RDKit, AtomPair, TopologicalTorsion, Avalon, MAP4, MHFP6) and physicochemical descriptors (Lipinski, QED, TPSA, Crippen LogP, 3D shape) with explicit choice tables, bit vs count semantics, and partial-charge model selection. Use when featurizing molecules for similarity, QSAR, virtual screening, or ML, or selecting the correct fingerprint for a chemotype-aware task.

When to use

• Calculating molecular fingerprints
• Calculating physicochemical descriptors
• Featurizing molecules for similarity
• Featurizing molecules for QSAR
• Featurizing molecules for virtual screening
• Featurizing molecules for ML
• Selecting fingerprints for chemotype-aware tasks

When not to use

• Canonicalization before featurization
• 3D-only descriptors

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