chemaxon.fingerprints.cfp

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

CFP fingerprint calculation.

The chemical hashed fingerprint of a molecule is bitstring (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
  • bond_count: int - The maximum length of consecutive bonds in the linear paths that are considered during the fragmentation of the molecule
  • bits_per_pattern: 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
  • consider_rings: bool - If True, the presence of rings is considered during the fragmentation of the molecule
Returns

Fingerprint - The generated CFP fingerprint