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bio-molecular-descriptors

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Calculates molecular descriptors and fingerprints using RDKit. Computes Morgan fingerprints (ECFP), MACCS keys, Lipinski properties, QED drug-likeness, TPSA, and 3D conformer descriptors. Use when featurizing molecules for machine learning or filtering by drug-likeness criteria.

When to use

• Calculate molecular fingerprints
• Compute Morgan fingerprints (ECFP)
• Compute MACCS keys
• Calculate Lipinski properties
• Calculate QED drug-likeness
• Calculate TPSA
• Calculate 3D conformer descriptors
• Featurizing molecules for machine learning

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