@TestClass(value="org.openscience.cdk.smsd.SMSDBondSensitiveTest") public class MCSPlusHandler extends AbstractMCSAlgorithm implements IMCSBase
MCSPlus
Constructor and Description |
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MCSPlusHandler()
Constructor for the MCS Plus algorithm class
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Modifier and Type | Method and Description |
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List<Map<IAtom,IAtom>> |
getAllAtomMapping()
Returns all plausible mappings between query and target molecules.
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List<Map<Integer,Integer>> |
getAllMapping()
Returns all plausible mappings between query and target molecules.
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Map<IAtom,IAtom> |
getFirstAtomMapping()
Returns one of the best matches with atoms mapped.
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Map<Integer,Integer> |
getFirstMapping()
Returns one of the best matches with atom indexes mapped.
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void |
searchMCS(boolean shouldMatchBonds)
Initialise the MCS search algorithm.
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void |
set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
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void |
set(MolHandler source,
MolHandler target)
Initialise the query and target molecule.
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public MCSPlusHandler()
@TestMethod(value="testSet_MolHandler_MolHandler") public void set(MolHandler source, MolHandler target)
@TestMethod(value="testSet_IQueryAtomContainer_MolHandler") public void set(IQueryAtomContainer source, IAtomContainer target)
@TestMethod(value="testSearchMCS") public void searchMCS(boolean shouldMatchBonds)
searchMCS
in class AbstractMCSAlgorithm
shouldMatchBonds
- @TestMethod(value="testSearchMCS") public List<Map<Integer,Integer>> getAllMapping()
getAllMapping
in interface IMCSBase
@TestMethod(value="testSearchMCS") public Map<Integer,Integer> getFirstMapping()
getFirstMapping
in interface IMCSBase
@TestMethod(value="testSearchMCS") public List<Map<IAtom,IAtom>> getAllAtomMapping()
getAllAtomMapping
in interface IMCSBase
@TestMethod(value="testSearchMCS") public Map<IAtom,IAtom> getFirstAtomMapping()
getFirstAtomMapping
in interface IMCSBase