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).

Link: https://docs.chemaxon.com/display/docs/fingerprints_extended-connectivity-fingerprint-ecfp.md#src-1806333-safe-id-rxh0zw5kzwrdb25uzwn0axzpdhlgaw5nzxjwcmludevdrlatrnvuy3rpb25hbc1dbgfzc0zpbmdlcnbyaw50cyhgq0zqcyk

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 - The generated FCFP fingerprint