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bio-similarity-searching

Performs molecular similarity searching using Tanimoto, Tversky, Dice, and cosine coefficients on bit/count fingerprints with explicit choice rules for symmetric vs asymmetric measures, scaffold-hopping vs lead-optimization regimes, activity-cliff diagnosis, and large-library nearest-neighbor methods (BulkTanimoto, Annoy MHFP6, USRCAT). Use when ranking compounds by structural resemblance to a que

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Atualizado há 4 meses

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Version Compatibility

Reference examples tested with: RDKit 2024.09+, scikit-learn 1.4+, annoy 1.17+, mhfp 1.9+.

Before using code patterns, verify installed versions match. If versions differ:

  • Python: pip show <package> then help(module.function) to check signatures

If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying.

Similarity Searching

Find structurally similar compounds

[Description truncada. Veja o README completo no GitHub.]

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