The dissimilarity function computes the dissimilarity between specified molecules.
This function is highly customizable in terms of the type of descriptor used to characterize the studied compounds and the type of metric used to calculate the dissimilarity value.
Possible descriptors:
- Chemical Fingerprint (CF) - default
- Pharmacophore Fingerprint (PF)
- ECFP
- Burden eigenvalue descriptor (BCUT)
Possible metrics:
- Tanimoto - default
- Euclidean
Besides calculating structural dissimilarity of compounds, the following physicochemical properties may also be set as descriptor in conjunction with the AbsDiff function:
- HDon
- HAcc
- Heavy
- LogD
- LogP
- Mass
- TPSA
Example
Dissimilarity function requires JChem.