chemaxon.fingerprints.pfp

Pharmacophore fingerprint calculation.

Pharmacophore fingerprints attempt to model binding related structural or chemical properties of chemical compounds with the use of simple statistics of chemical features. In the case of pharmacophore fingerprints generated these features are always assigned to individual atoms of the molecule thus these fingerprints are atom based pharmacophore fingerprints.

Link: https://docs.chemaxon.com/display/docs/fingerprints_pharmacophore-fingerprint.md

Parameters

mol : Molecule Input molecule

Returns

fingerprint : FloatVectorFingerprint The generated pharmacophore fingerprint