Class McgregorHelper
java.lang.Object
org.openscience.cdk.smsd.algorithm.mcgregor.McgregorHelper
Deprecated.
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
Helper Class for McGregor algorithm.
The second part of the program extents the mapping by the McGregor algorithm in case,
that not all atoms of molecule A and molecule B are mapped by the clique approach.
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk>
- Source code:
- main
- Belongs to CDK module:
- smsd
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Constructor Summary
ConstructorsModifierConstructorDescriptionprotected
McgregorHelper
(boolean mappingCheckFlag, int mappedAtomCount, List<Integer> mappedAtomsOrg, int neighborBondNumA, int neighborBondNumB, List<Integer> iBondNeighborAtomsA, List<Integer> iBondNeighborAtomsB, List<String> cBondNeighborsA, List<String> cBondNeighborsB, int setNumA, int setNumB, List<Integer> iBondSetA, List<Integer> iBondSetB, List<String> cBondSetA, List<String> cBondSetB) Deprecated.Stores the variables -
Method Summary
Modifier and TypeMethodDescriptionDeprecated.Deprecated.Deprecated.Deprecated.Deprecated.Deprecated.Deprecated.Deprecated.protected int
Deprecated.Deprecated.protected int
Deprecated.protected int
Deprecated.protected int
Deprecated.protected boolean
Deprecated.
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Constructor Details
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McgregorHelper
protected McgregorHelper(boolean mappingCheckFlag, int mappedAtomCount, List<Integer> mappedAtomsOrg, int neighborBondNumA, int neighborBondNumB, List<Integer> iBondNeighborAtomsA, List<Integer> iBondNeighborAtomsB, List<String> cBondNeighborsA, List<String> cBondNeighborsB, int setNumA, int setNumB, List<Integer> iBondSetA, List<Integer> iBondSetB, List<String> cBondSetA, List<String> cBondSetB) Deprecated.Stores the variables- Parameters:
mappingCheckFlag
-mappedAtomCount
-mappedAtomsOrg
-neighborBondNumA
-neighborBondNumB
-iBondNeighborAtomsA
-iBondNeighborAtomsB
-cBondNeighborsA
-cBondNeighborsB
-setNumA
-setNumB
-iBondSetA
-iBondSetB
-cBondSetA
-cBondSetB
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Method Details
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getCBondSetA
Deprecated.- Returns:
- the cBondSetA
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getCBondSetB
Deprecated.- Returns:
- the cBondSetB
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isMappingCheckFlag
protected boolean isMappingCheckFlag()Deprecated.- Returns:
- the mappingCheckFlag
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getMappedAtomCount
protected int getMappedAtomCount()Deprecated.- Returns:
- the mappedAtomCount
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getMappedAtomsOrg
Deprecated.- Returns:
- the mappedAtomsOrg
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getNeighborBondNumA
protected int getNeighborBondNumA()Deprecated.- Returns:
- the neighborBondNumA
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getNeighborBondNumB
protected int getNeighborBondNumB()Deprecated.- Returns:
- the neighborBondNumB
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getiBondNeighborAtomsA
Deprecated.- Returns:
- the iBondNeighborAtomsA
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getiBondNeighborAtomsB
Deprecated.- Returns:
- the iBondNeighborAtomsB
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getcBondNeighborsA
Deprecated.- Returns:
- the cBondNeighborsA
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getcBondNeighborsB
Deprecated.- Returns:
- the cBondNeighborsB
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getSetNumA
protected int getSetNumA()Deprecated.- Returns:
- the setNumA
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getIBondSetA
Deprecated.- Returns:
- the iBondSetA
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getIBondSetB
Deprecated.- Returns:
- the iBondSetB
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