Class StandardSubstructureSets


  • public class StandardSubstructureSets
    extends Object
    Default sets of atom containers aimed for use with the substructure.
    Author:
    egonw
    Source code:
    main
    Belongs to CDK module:
    fingerprint
    • Constructor Detail

      • StandardSubstructureSets

        public StandardSubstructureSets()
    • Method Detail

      • getFunctionalGroupSMARTS

        public static String[] getFunctionalGroupSMARTS()
                                                 throws Exception
        The functional groups.
        Returns:
        A set of the functional groups.
        Throws:
        Exception - if there is an error parsing SMILES for the functional groups
      • getCountableMACCSSMARTS

        public static String[] getCountableMACCSSMARTS()
                                                throws Exception
        Subset of the MACCS fingerprint definitions. The subset encompasses the pattern that are countable:
        • Patterns have obvious counting nature, e.g., 6-Ring, C=O, etc.
        • Patterns like "Is there at least 1 of this and that?", "Are there at least 2 ..." etc. are merged
        • Patterns clearly corresponding to binary properties, e.g., actinide group ([Ac,Th,Pa,...]), isotope, etc., have been removed.
        Returns:
        Countable subset of the MACCS fingerprint definition
        Throws:
        Exception - if there is an error parsing SMILES patterns