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 and , the Tanimoto similarity score was computed as:
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