Package com.chemaxon.search.mcs.upperbound

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 Summary

Constructors

Constructor	Description
StandardUpperBoundCalculator()

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.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

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