Calculate Drug Molecule Similarity Derived by Molecular Fingerprints
The first molecule's fingerprints,
could be extracted by
The second molecule's fingerprints.
The fingerprint type, must be one of
The similarity metric,
This function calculate drug molecule fingerprints similarity.
a as the features of object A,
b is the
features of object B,
c is the number of common features to A and B:
Tanimoto: aka Jaccard - c/a+b+c
Euclidean: √(a + b)
Dice: aka Sorensen, Czekanowski, Hodgkin-Richards - c/0.5[(a+c) + (b+c)]
Cosine: aka Ochiai, Carbo - c/√((a + c)(b + c))
Hamming: aka Manhattan, taxi-cab, city-block distance - (a + b)
The numeric similarity value.
Gasteiger, Johann, and Thomas Engel, eds. Chemoinformatics. Wiley.com, 2006.
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