Package org.openscience.cdk.fingerprint

Class StandardSubstructureSets

java.lang.Object
org.openscience.cdk.fingerprint.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 Details

    • StandardSubstructureSets

      public StandardSubstructureSets()

  • Method Details

    • 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