Tanimoto similarity

JC Jonghwan Choi
SS Sangmin Seo
SP Sanghyun Park
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The Tanimoto similarity, which ranges from 0 to 1, compares molecular structures such as atom pairs and topological torsions, represented by Morgan fingerprints. In this study, the Morgan fingerprints were binary vectors generated using RDKit with radii of 2 and 2048 bits. For any two SMILES strings x and y with the corresponding fingerprint vectors FP(x)=(p1,p2,...,p2048) and FP(y)=(q1,q2,...,q2048), the Tanimoto similarity score was computed as:

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