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.

Author:

Peter Englert

Method Summary

Modifier and Type	Method and 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 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.

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