Package org.openscience.cdk.fingerprint

Class EStateFingerprinter

  • All Implemented Interfaces:
    IFingerprinter
    public class EStateFingerprinter
extends AbstractFingerprinter
implements IFingerprinter
    This fingerprinter generates 79 bit fingerprints using the E-State fragments.

    The E-State fragments are those described in [Hall, L.H. and Kier, L.B. . Journal of Chemical Information and Computer Science. 1995. 35] and the SMARTS patterns were taken from RDKit. Note that this fingerprint simply indicates the presence or occurrence of the fragments. If you need counts of the fragments take a look at org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor, which also lists the substructures corresponding to each bit position.

    This class assumes that aromaticity perception and atom typing have been performed prior to generating the fingerprint. Warning - ESTATE 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.
    Important! this fingerprint can not be used for substructure screening.

    Author:
    Rajarhi Guha
    Source code:
    main
    Belongs to CDK module:
    fingerprint
    Keywords:
    fingerprint, similarity, estate
    Created on:
    2008-07-23