Interface UpperBoundCalculator

    • Method Detail

      • calculate

        int calculate​(Molecule query,
                      Molecule target,
                      McsSearchOptions searchOpts)
        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.
        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