Class ExhaustiveFragmentGeneratorBonds


  • public class ExhaustiveFragmentGeneratorBonds
    extends java.lang.Object
    • Field Detail

      • LIMIT_NEIGHBOURS_SINCE_LAST_ADDED

        public static final long LIMIT_NEIGHBOURS_SINCE_LAST_ADDED
        See Also:
        Constant Field Values
    • Constructor Detail

      • ExhaustiveFragmentGeneratorBonds

        public ExhaustiveFragmentGeneratorBonds​(int bits,
                                                int totalMaximumCapacity)
        Parameters:
        bits - maximum fragment size that can be stored as number of bonds.
    • Method Detail

      • generateFragmentsAllBonds

        public void generateFragmentsAllBonds()
      • generateFragmentsForSingleBond

        public void generateFragmentsForSingleBond​(int indexBond)
      • getFragments

        public java.util.List<IBitArray> getFragments​(int bonds)
        Returns list with indices for fragments with size bonds. The indices are coded as bit lists.
        Parameters:
        bonds -
        Returns:
      • isCapacityLimitBreakes

        public boolean isCapacityLimitBreakes()
        If true not all index combinations were generated. Starts with 0 for each new molecule.
        Returns:
      • getSizeArrayLIV

        public int getSizeArrayLIV()
      • getMaximumCapacityBondsInFragment

        public int getMaximumCapacityBondsInFragment()
      • getMaximumNumberBondsInMolecule

        public int getMaximumNumberBondsInMolecule()
      • isELUSIVE

        public static boolean isELUSIVE()
        Returns:
        the eLUSIVE
      • setELUSIVE

        public static void setELUSIVE​(boolean elusive)
        Parameters:
        elusive - the ELUSIVE to set