Class MCSPlusHandler
java.lang.Object
org.openscience.cdk.smsd.interfaces.AbstractMCSAlgorithm
org.openscience.cdk.smsd.algorithm.mcsplus.MCSPlusHandler
- All Implemented Interfaces:
IMCSBase
Deprecated.
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
This class acts as a handler class for MCSPlus algorithm.
MCSPlus
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk>
- Source code:
- main
- Belongs to CDK module:
- smsd
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionDeprecated.Returns all plausible mappings between query and target molecules.Deprecated.Returns all plausible mappings between query and target molecules.Deprecated.Returns one of the best matches with atoms mapped.Deprecated.Returns one of the best matches with atom indexes mapped.void
searchMCS
(boolean shouldMatchBonds) Deprecated.Initialise the MCS search algorithm.void
set
(IQueryAtomContainer source, IAtomContainer target) Deprecated.Initialise the query and target molecule.void
set
(MolHandler source, MolHandler target) Deprecated.Initialise the query and target molecule.
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Constructor Details
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MCSPlusHandler
public MCSPlusHandler()Deprecated.Constructor for the MCS Plus algorithm class
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Method Details
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set
Deprecated.Initialise the query and target molecule. -
set
Deprecated.Initialise the query and target molecule. -
searchMCS
public void searchMCS(boolean shouldMatchBonds) Deprecated.Initialise the MCS search algorithm. Each MCS algorithm should contain this method. Function is called by the main program and serves as a starting point for the comparison procedure.- Specified by:
searchMCS
in classAbstractMCSAlgorithm
- Parameters:
shouldMatchBonds
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getAllMapping
Deprecated.Returns all plausible mappings between query and target molecules. Each map in the list has atom-atom equivalence index of the mappings between query and target molecule i.e. map.getKey() for the query and map.getValue() for the target molecule- Specified by:
getAllMapping
in interfaceIMCSBase
- Returns:
- All possible MCS Mapping Index
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getFirstMapping
Deprecated.Returns one of the best matches with atom indexes mapped.- Specified by:
getFirstMapping
in interfaceIMCSBase
- Returns:
- Best Mapping Index
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getAllAtomMapping
Deprecated.Returns all plausible mappings between query and target molecules. Each map in the list has atom-atom equivalence of the mappings between query and target molecule i.e. map.getKey() for the query and map.getValue() for the target molecule- Specified by:
getAllAtomMapping
in interfaceIMCSBase
- Returns:
- All possible MCS atom Mappings
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getFirstAtomMapping
Deprecated.Returns one of the best matches with atoms mapped.- Specified by:
getFirstAtomMapping
in interfaceIMCSBase
- Returns:
- Best Atom Mapping
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