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bio-similarity-searching

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Performs molecular similarity searches using Tanimoto coefficient on fingerprints via RDKit. Finds structurally similar compounds using ECFP or MACCS keys and clusters molecules by structural similarity using Butina clustering. Use when finding analogs of a query compound or clustering chemical libraries.

When to use

• finding analogs of a query compound
• clustering chemical libraries
• computing pairwise Tanimoto similarity
• ranking a library by structural resemblance
• clustering compounds by chemical similarity
• identifying largest shared substructure

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