Class FastUpperBoundCalculator

    • Constructor Detail

      • FastUpperBoundCalculator

        public FastUpperBoundCalculator()
    • Method Detail

      • 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