Class CanonizerUtil


  • public class CanonizerUtil
    extends java.lang.Object
    • Constructor Detail

      • CanonizerUtil

        public CanonizerUtil()
    • Method Detail

      • getIDCode

        public static java.lang.String getIDCode​(StereoMolecule mol,
                                                 CanonizerUtil.IDCODE_TYPE type,
                                                 boolean largestFragmentOnly)
        Generates an IDCODE for a defined and simplified state of a given molecule. Optionally the simplification and idcode generation are done for the largest unconnected fragment rather than considering all molecule fragments. Allowed simplification types are:
        - NORMAL (with complete stereo information)
        - NOSTEREO (without stereo information)
        - TAUTOMER (generic tautomer: tautomer regions marked as [cBondQFSingle | cBondQFDouble] plus atom label encoding count of pi electrons, deuterium and tritium)
        - NOSTEREO_TAUTOMER (combines NOSTEREO and TAUTOMER)
        - BACKBONE (without stereo information; all bonds are changed to single bonds)
        Parameters:
        mol - source molecule to generate the IDCODE
        type - type of IDCODE requested
        largestFragmentOnly -
        Returns:
      • getNoStereoHash

        public static long getNoStereoHash​(StereoMolecule m,
                                           boolean largestFragmentOnly)
      • getTautomerHash

        public static long getTautomerHash​(StereoMolecule m,
                                           boolean largestFragmentOnly)
      • getNoStereoTautomerHash

        public static long getNoStereoTautomerHash​(StereoMolecule m,
                                                   boolean largestFragmentOnly)
      • getBackboneHash

        public static long getBackboneHash​(StereoMolecule m,
                                           boolean largestFragmentOnly)