Class TargetProcessor
java.lang.Object
org.openscience.cdk.smsd.algorithm.mcgregor.TargetProcessor
Deprecated.
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
Class to handle mappings of target molecule based on the query.
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk>
- Source code:
- main
- Belongs to CDK module:
- smsd
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Constructor Summary
ConstructorsModifierConstructorDescriptionprotected
TargetProcessor
(List<String> cTab1Copy, List<String> cTab2Copy, String[] signArray, int neighborBondnumB, int setBondnumB, List<Integer> iBondNeighborsB, List<String> cBondNeighborsB, int newNeighborNumA, List<Integer> newINeighborsA, List<String> newCNeighborsA) Deprecated. -
Method Summary
Modifier and TypeMethodDescriptionprotected int
Deprecated.getCTab1()
Deprecated.getCTab2()
Deprecated.protected int
Deprecated.protected void
process
(int setNumB, List<Integer> unmappedAtomsMolB, int newMappingSize, List<Integer> iBondSetB, List<String> cBondSetB, List<Integer> newMapping, int counter, List<Integer> newIBondSetB, List<String> newCBondSetB) Deprecated.protected void
process
(IAtomContainer target, List<Integer> unmappedAtomsMolB, int mappingSize, List<Integer> iBondSetB, List<String> cBondSetB, List<Integer> mappedAtoms, int counter) Deprecated.
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Constructor Details
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TargetProcessor
protected TargetProcessor(List<String> cTab1Copy, List<String> cTab2Copy, String[] signArray, int neighborBondnumB, int setBondnumB, List<Integer> iBondNeighborsB, List<String> cBondNeighborsB, int newNeighborNumA, List<Integer> newINeighborsA, List<String> newCNeighborsA) Deprecated.- Parameters:
cTab1Copy
-cTab2Copy
-signArray
-neighborBondnumB
-setBondnumB
-iBondNeighborsB
-cBondNeighborsB
-newNeighborNumA
-newINeighborsA
-newCNeighborsA
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Method Details
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process
protected void process(IAtomContainer target, List<Integer> unmappedAtomsMolB, int mappingSize, List<Integer> iBondSetB, List<String> cBondSetB, List<Integer> mappedAtoms, int counter) Deprecated. -
process
protected void process(int setNumB, List<Integer> unmappedAtomsMolB, int newMappingSize, List<Integer> iBondSetB, List<String> cBondSetB, List<Integer> newMapping, int counter, List<Integer> newIBondSetB, List<String> newCBondSetB) Deprecated.- Parameters:
setNumB
-unmappedAtomsMolB
-newMappingSize
-iBondSetB
-cBondSetB
-newMapping
-counter
-newIBondSetB
-newCBondSetB
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getCTab1
Deprecated.- Returns:
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getCTab2
Deprecated.- Returns:
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getNeighborBondNumB
protected int getNeighborBondNumB()Deprecated.- Returns:
- number of remaining molecule A bonds after the clique search, which are neighbors of the MCS
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getBondNumB
protected int getBondNumB()Deprecated.- Returns:
- number of remaining molecule A bonds after the clique search, which aren't neighbors
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