https://doi.org/10.1351/goldbook.11523
A scale that ranges from \(\pu{0.0}\) to \(\pu{1.0}\) when calculated as the ratio of the fingerprint bits or structural keys that both molecules have set divided by the number of bits or keys set in both molecules plus those set either molecule.
Notes:
- In set theory terms the Tanimoto similarity is equal to the ratio of the intersection set to the union set.
- The value of a Tanimoto similarity of a pair of molecules depends on the molecular fingerprint or structural keys used in the calculation.
- The Tanimoto similarity can also be calculated for molecules described by continuous variables. The similarities in this case range from \(\pu{-1\!{/}\! 3}\) to \(\pu{1.0}\).
See also: Tversky similarity