Tanimoto & Dice Similarity
Chemical structure similarity quantifies the fingerprint similarity between a pair of molecules. The molecular structure can be expressed in 1D, 2D or 3D. 2D structures are simpler, easier to work with and less complicated than 3D. The chemical fingerprints are the information extracted from the molecular structure.
Tanimoto and Dice Similarity are commonly used algorithms to quantify the similarity of chemical structures fingerprints. Tanimoto similarity, also known as Jaccard similarity, calculates the ratio between the intersection over the union of the two sets of fingerprints.
Dice coefficient calculate the ratio between fingerprints intersection multiplied by 2 and the number of each fingerprints.
The video below is the implementation of Tanimoto and Dice Similarity using RDKit.
