Package com.chemaxon.search.mcs.buildup
Class BuildupMcs
- java.lang.Object
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- com.chemaxon.search.mcs.MaxCommonSubstructure
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- com.chemaxon.search.mcs.buildup.BuildupMcs
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- 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
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Field Summary
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Fields inherited from class com.chemaxon.search.mcs.MaxCommonSubstructure
DEFAULT_RANDOM_SEED, LOG, queryMol, randomSeed, searchMode, searchOpts, targetMol, timeLimit
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Constructor Summary
Constructors Constructor Description BuildupMcs(McsSearchOptions searchOpts)
Creates a newBuildupMcs
object with the given search options.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description McsSearchResult
findMcs(com.chemaxon.search.sss.Matcher matcher)
Performs an approximate calculation of the maximal common edge subgraph of the two input molecules.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
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Constructor Detail
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BuildupMcs
public BuildupMcs(McsSearchOptions searchOpts)
Creates a newBuildupMcs
object with the given search options.- Parameters:
searchOpts
- the search options
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Method Detail
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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.
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getTopologyConstraint
public int getTopologyConstraint()
Gets the the maximum difference in topology the mapped part of the molecules can have.- Returns:
- the topology constraint.
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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 classMaxCommonSubstructure
- Parameters:
matcher
- the matcher object containing the query and target molecules.- Returns:
- the result of the search.
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