chemaxon.fingerprints.reactionfp

def reaction_fp( mol: chemaxon.molecule.Molecule, length: int = 2048, bond_count: int = 6, bits_set: int = 2) -> chemaxon.fingerprints.fingerprint.Fingerprint:

Reaction fingerprint calculation.

Reaction fingerprints are designed to capture the structural features of chemical reactions.

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

Parameters
  • mol: Molecule - Input reaction molecule
  • length: int - Length of the generated fingerprint. Must be a power of 2. Default value is 2048.
  • bond_count: int - Maximum bond count to be considered for the fingerprint. Default value is 6.
  • bits_set: int - Number of bits to set for each feature. Default value is 2.
Returns

Fingerprint - The generated reaction fingerprint