Class McgregorHelper
- java.lang.Object
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- org.openscience.cdk.smsd.algorithm.mcgregor.McgregorHelper
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@Deprecated public class McgregorHelper extends Object
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
Constructors Modifier Constructor Description 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
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Method Summary
All Methods Instance Methods Concrete Methods Deprecated Methods Modifier and Type Method Description protected List<String>
getcBondNeighborsA()
Deprecated.protected List<String>
getcBondNeighborsB()
Deprecated.protected List<String>
getCBondSetA()
Deprecated.protected List<String>
getCBondSetB()
Deprecated.protected List<Integer>
getiBondNeighborAtomsA()
Deprecated.protected List<Integer>
getiBondNeighborAtomsB()
Deprecated.protected List<Integer>
getIBondSetA()
Deprecated.protected List<Integer>
getIBondSetB()
Deprecated.protected int
getMappedAtomCount()
Deprecated.protected List<Integer>
getMappedAtomsOrg()
Deprecated.protected int
getNeighborBondNumA()
Deprecated.protected int
getNeighborBondNumB()
Deprecated.protected int
getSetNumA()
Deprecated.protected boolean
isMappingCheckFlag()
Deprecated.
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Constructor Detail
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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 Detail
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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
protected List<Integer> 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
protected List<Integer> getiBondNeighborAtomsA()
Deprecated.- Returns:
- the iBondNeighborAtomsA
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getiBondNeighborAtomsB
protected List<Integer> getiBondNeighborAtomsB()
Deprecated.- Returns:
- the iBondNeighborAtomsB
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getcBondNeighborsA
protected List<String> getcBondNeighborsA()
Deprecated.- Returns:
- the cBondNeighborsA
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getcBondNeighborsB
protected List<String> getcBondNeighborsB()
Deprecated.- Returns:
- the cBondNeighborsB
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getSetNumA
protected int getSetNumA()
Deprecated.- Returns:
- the setNumA
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