Package 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
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
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
ConstructorDescriptionBuildupMcs
(McsSearchOptions searchOpts) Creates a newBuildupMcs
object with the given search options. -
Method Summary
Modifier and TypeMethodDescriptionfindMcs
(com.chemaxon.search.sss.Matcher matcher) Performs an approximate calculation of the maximal common edge subgraph of the two input molecules.int
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 Details
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BuildupMcs
Creates a newBuildupMcs
object with the given search options.- Parameters:
searchOpts
- the search options
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Method Details
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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
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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