Class ExhaustiveFragmentsStatistics


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

      • TOTAL_CAPACITY

        public static final int TOTAL_CAPACITY
    • Constructor Detail

      • ExhaustiveFragmentsStatistics

        public ExhaustiveFragmentsStatistics​(int bits,
                                             int threads,
                                             int totalCapacity)
        Parameters:
        bits - maximum number of bonds that can be stored in the bit arrays
        threads -
        totalCapacity -
      • ExhaustiveFragmentsStatistics

        public ExhaustiveFragmentsStatistics​(int bits,
                                             int totalCapacity)
      • ExhaustiveFragmentsStatistics

        public ExhaustiveFragmentsStatistics​(int bits)
    • Method Detail

      • create

        public ResultFragmentsStatistic create​(StereoMolecule mol,
                                               int maxNumBondsFragmentDesired)
        Creates a list with ModelExhaustiveStatistics. Each object contains the number of fragments and the number of unique fragments for a certain number of atoms (length).
        Parameters:
        mol -
        Returns:
      • isCapacityLimitBreakes

        public boolean isCapacityLimitBreakes()
      • getLiLiIdCode

        public java.util.List<java.util.List<ByteVec>> getLiLiIdCode()
        Returns:
        List of lists with unique IdCodes. The index in the list equals the number of heavy atoms in the fragments.
      • finalize

        public void finalize()
                      throws java.lang.Throwable
        Overrides:
        finalize in class java.lang.Object
        Throws:
        java.lang.Throwable
      • getMaximumNumberBondsInMolecule

        public int getMaximumNumberBondsInMolecule()
      • setCollectFragmentIdCodes

        public void setCollectFragmentIdCodes​(boolean collectFragmentIdCodes)
      • isELUSIVE

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

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