chemaxon.fingerprints.ecfp
def
ecfp( mol: chemaxon.molecule.Molecule, diameter: int, length: int) -> chemaxon.fingerprints.fingerprint.Fingerprint:
ECFP fingerprint calculation.
Extended-Connectivity Fingerprints (ECFPs) are circular topological fingerprints designed for molecular characterization, similarity searching, and structure-activity modeling. They are among the most popular similarity search tools in drug discovery and they are effectively used in a wide variety of applications.
Link: https://docs.chemaxon.com/display/docs/fingerprints_extended-connectivity-fingerprint-ecfp.md
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 ECFP fingerprint
Returns
fingerprint : Fingerprint
The generated ECFP fingerprint