Package org.openscience.cdk.fingerprint

Class MACCSFingerprinter

  • All Implemented Interfaces:
    IFingerprinter
    public class MACCSFingerprinter
extends AbstractFingerprinter
implements IFingerprinter
    This fingerprinter generates 166 bit MACCS keys. The SMARTS patterns for each of the features was taken from RDKit. However given that there is no official and explicit listing of the original key definitions, the results of this implementation may differ from others. This class assumes that aromaticity perception, atom typing and adding of implicit hydrogens have been performed prior to generating the fingerprint. Note Currently bits 1 and 44 are completely ignored since the RDKit defs do not provide a definition and I can't find an official description of them. Warning - MACCS substructure keys cannot be used for substructure filtering. It is possible for some keys to match substructures and not match the superstructures. Some keys check for hydrogen counts which may not be preserved in a superstructure.
    Author:
    Rajarshi Guha
    Source code:
    main
    Belongs to CDK module:
    fingerprint
    Keywords:
    fingerprint, similarity
    Created on:
    2008-07-23