com.chemaxon.search.mcs.buildup

Class BuildupMcs

java.lang.Object

com.chemaxon.search.mcs.MaxCommonSubstructure

com.chemaxon.search.mcs.buildup.BuildupMcs

All Implemented Interfaces:

chemaxon.license.Licensable

@PublicAPI
public final class BuildupMcs
extends MaxCommonSubstructure

Implements a heuristic MCS algorithm using the build-up method of Takeshi Kawabata.

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

Author:

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
BuildupMcs(McsSearchOptions searchOpts) Creates a new BuildupMcs object with the given search options.

Method Summary

Modifier and Type	Method and Description
McsSearchResult	findMcs(com.chemaxon.search.sss.Matcher matcher) Performs an approximate calculation of the maximal common edge subgraph of the two input molecules.
TerminationCause	getTerminationCause() Gets the termination cause of the last search.
int	getTopologyConstraint() Gets the the maximum difference in topology the mapped part of the molecules can have.
void	setTopologyConstraint(int t) Sets the the maximum difference in topology the mapped part of the molecules can have.

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

BuildupMcs

public BuildupMcs(McsSearchOptions searchOpts)

Creates a new BuildupMcs object with the given search options.

Parameters:

searchOpts - the search options

Method Detail

setTopologyConstraint

public void setTopologyConstraint(int t)

Sets the the maximum difference in topology the mapped part of the molecules can have.

Parameters:

t - the topology constraint.

getTopologyConstraint

public int getTopologyConstraint()

Gets the the maximum difference in topology the mapped part of the molecules can have.

Returns:

the topology constraint.

findMcs

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

Performs an approximate calculation of the maximal common edge subgraph of the two input molecules.

Specified by:

findMcs in class MaxCommonSubstructure

Parameters:

matcher - the matcher object containing the query and target molecules.

Returns:

the result of the search.

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