chemaxon.fingerprints.fcfp
def
fcfp( mol: chemaxon.molecule.Molecule, diameter: int, length: int) -> chemaxon.fingerprints.fingerprint.Fingerprint:
FCFP fingerprint calculation.
The default identifier configuration of ECFP captures highly specific atomic information enabling the representation of a large set of precisely defined structural features. In some applications, however, different kinds of abstraction may be desirable. The variants of ECFPs that applies generalizations and have focus on the functional roles of the atoms instead of full specificity are calledFunctional-Class Fingerprints (FCFPs).
Parameters
mol : Molecule
Input molecule
diameter : int
It specifies the diameter of the circular neighborhood considered for each atom
length : int
Sets the length of the FCFP fingerprint
Returns
fingerprint : Fingerprint
The generated FCFP fingerprint