com.chemaxon.search.mcs.maxclique

Class MaxCliqueMcs

java.lang.Object

com.chemaxon.search.mcs.MaxCommonSubstructure

com.chemaxon.search.mcs.maxclique.MaxCliqueMcs

All Implemented Interfaces:

chemaxon.license.Licensable

@PublicAPI
public final class MaxCliqueMcs
extends MaxCommonSubstructure

Implements a heuristic MCS algorithm based on maximum clique detection.

For more information and the public API, see the base class MaxCommonSubstructure.

Author:

Peter Kovacs (pkovacs84), Peter Englert

Field Summary

Fields inherited from class com.chemaxon.search.mcs.MaxCommonSubstructure

DEFAULT_RANDOM_SEED, LOG, queryMol, randomSeed, searchMode, searchOpts, targetMol, timeLimit

Constructor Summary

Constructors

Constructor and Description
MaxCliqueMcs(McsSearchOptions searchOpts) Creates a MaxCliqueMcs object with the specified search options.

Method Summary

Modifier and Type	Method and Description
protected McsSearchResult	findMcs(com.chemaxon.search.sss.Matcher matcher) Finds the MCS and all related data (components and mappings).
TerminationCause	getTerminationCause() Gets the termination cause of the last search.

Methods inherited from class com.chemaxon.search.mcs.MaxCommonSubstructure

calculateSimilarityUpperBound, calculateUpperBound, find, getQuery, getRandomSeed, getSearchMode, getSearchOptions, getTarget, getTimeLimit, hasNextResult, isLicensed, newInstance, newInstance, nextResult, setLicenseEnvironment, setMolecules, setQuery, setRandomSeed, setSearchMode, setTarget, setTimeLimit

Methods inherited from class java.lang.Object

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

Constructor Detail

MaxCliqueMcs

public MaxCliqueMcs(McsSearchOptions searchOpts)

Creates a MaxCliqueMcs object with the specified search options.

Parameters:

searchOpts - the search options.

Method Detail

getTerminationCause

public TerminationCause getTerminationCause()

Description copied from class: MaxCommonSubstructure

Gets the termination cause of the last search. It should be called after MaxCommonSubstructure.find() or MaxCommonSubstructure.nextResult(). The termination cause is updated only on the first result computation for each input. For more information, see TerminationCause.

Specified by:

getTerminationCause in class MaxCommonSubstructure

Returns:

the termination cause

findMcs

protected McsSearchResult findMcs(com.chemaxon.search.sss.Matcher matcher)

Finds the MCS and all related data (components and mappings).

Specified by:

findMcs in class MaxCommonSubstructure

Parameters:

matcher - the matcher object, which also contains the preprocessed query and target molecules