Class UniqueFragmentEstimator


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

      • UniqueFragmentEstimator

        public UniqueFragmentEstimator()
      • UniqueFragmentEstimator

        public UniqueFragmentEstimator​(int totalCapacity)
        Parameters:
        totalCapacity - maximum number of unique index combinations. When the limit is exceeded the variable capacityLimitBreakes is increased by one.
    • Method Detail

      • generateFragments

        public void generateFragments()
      • get

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

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

        public static int getSizeArrayLIV()