Package com.chemaxon.search.mcs.upperbound

Interface UpperBoundCalculator

All Known Implementing Classes:
FastUpperBoundCalculator, StandardUpperBoundCalculator
@PublicApi public interface UpperBoundCalculator
An interface for providing upper bound calculation for MaxCommonSubstructure (MCS) search.

Warning: Upper bound calculators do not perform any transformation on the input molecules, thus you should be aware of aromatization (and other standardization actions) before using them.

  • Method Summary

    Modifier and Type
    Method
    Description
    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.

  • Method Details

    • 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.
      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