Class FastUpperBoundCalculator

All Implemented Interfaces:

@PublicAPI public final class FastUpperBoundCalculator extends Object implements UpperBoundCalculator
This class implements a simple upper bound calculator for the MCS problem.
  • Constructor Details

    • FastUpperBoundCalculator

      public FastUpperBoundCalculator()
  • Method Details

    • calculate

      public int calculate(Molecule query, Molecule target, McsSearchOptions searchOpts)
      Description copied from interface: UpperBoundCalculator
      Returns an upper bound for the number of bonds the Maximum Common Substructure of the given molecules may contain. Matching atoms and bonds is done based on the specified search options.
      Specified by:
      calculate in interface UpperBoundCalculator
      query - the query molecule
      target - the target molecule
      searchOpts - the options of the MCS search
      an upper bound on the number of bonds of the MCS