Class StandardUpperBoundCalculator

java.lang.Object
com.chemaxon.search.mcs.upperbound.StandardUpperBoundCalculator
All Implemented Interfaces:
UpperBoundCalculator

@PublicApi public final class StandardUpperBoundCalculator extends Object implements UpperBoundCalculator
This class implements a max-weight matching-based upper bound calculator for the MCS problem.
  • Constructor Details

    • StandardUpperBoundCalculator

      public StandardUpperBoundCalculator()
  • 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
      Parameters:
      query - the query molecule
      target - the target molecule
      searchOpts - the options of the MCS search
      Returns:
      an upper bound on the number of bonds of the MCS