Class McGregor
java.lang.Object
org.openscience.cdk.smsd.algorithm.mcgregor.McGregor
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 which reports MCS solutions based on the McGregor algorithm
published in 1982.
The SMSD algorithm is described in this paper. please refer Rahman et.al. 2009 [Rahman, S.A. et. al.. Journal of Cheminformatics. 2009. 1].
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk>
- Source code:
- main
- Belongs to CDK module:
- smsd
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Constructor Summary
ConstructorsConstructorDescriptionMcGregor
(IAtomContainer source, IAtomContainer target, List<List<Integer>> mappings, boolean shouldMatchBonds) Deprecated.Constructor for the McGregor algorithm.McGregor
(IQueryAtomContainer source, IAtomContainer target, List<List<Integer>> mappings) Deprecated.Constructor for the McGregor algorithm. -
Method Summary
Modifier and TypeMethodDescriptionDeprecated.Returns computed mappings.int
Deprecated.Returns MCS size.boolean
Deprecated.Checks if its a new Matrix.void
setNewMatrix
(boolean newMatrix) Deprecated.set a new Matrix.void
startMcGregorIteration
(int largestMappingSize, List<Integer> cliqueVector, List<Integer> compGraphNodes) Deprecated.Start McGregor search and extend the mappings if possible.void
startMcGregorIteration
(int largestMappingSize, Map<Integer, Integer> presentMapping) Deprecated.Start McGregor search and extend the mappings if possible.
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Constructor Details
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McGregor
public McGregor(IAtomContainer source, IAtomContainer target, List<List<Integer>> mappings, boolean shouldMatchBonds) Deprecated.Constructor for the McGregor algorithm.- Parameters:
source
-target
-mappings
-shouldMatchBonds
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McGregor
Deprecated.Constructor for the McGregor algorithm.- Parameters:
source
-target
-mappings
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Method Details
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startMcGregorIteration
public void startMcGregorIteration(int largestMappingSize, Map<Integer, Integer> presentMapping) throws IOExceptionDeprecated.Start McGregor search and extend the mappings if possible.- Parameters:
largestMappingSize
-presentMapping
-- Throws:
IOException
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startMcGregorIteration
public void startMcGregorIteration(int largestMappingSize, List<Integer> cliqueVector, List<Integer> compGraphNodes) throws IOException Deprecated.Start McGregor search and extend the mappings if possible.- Parameters:
largestMappingSize
-cliqueVector
-compGraphNodes
-- Throws:
IOException
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getMappings
Deprecated.Returns computed mappings.- Returns:
- mappings
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getMCSSize
public int getMCSSize()Deprecated.Returns MCS size.- Returns:
- MCS size
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isNewMatrix
public boolean isNewMatrix()Deprecated.Checks if its a new Matrix.- Returns:
- the newMatrix
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setNewMatrix
public void setNewMatrix(boolean newMatrix) Deprecated.set a new Matrix.- Parameters:
newMatrix
- the newMatrix to set
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