chemaxon.fingerprints.cfp

def cfp( mol: chemaxon.molecule.Molecule, bondCount: int = 7, bitsPerPattern: int = 3, length: int = 1024, considerRings: bool = True) -> chemaxon.fingerprints.fingerprint.Fingerprint:

CFP fingerprint calculation.

The chemical hashed fingerprint of a molecule is bit string (a sequence of 0 and 1 digits) that contains information on the structure.

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

Parameters
  • mol: Molecule - Input molecule
  • bondCount: int - The maximum length of consecutive bonds in the linear paths that are considered during the fragmentation of the molecule
  • bitsPerPattern: int - The number of bits used to code each pattern in the hashed binary vector representation
  • length: int - Default length (bit count) for CFP - folded binary fingerprint representation
  • considerRings: bool
Returns

Fingerprint - The generated CFP fingerprint