@TestClass(value="org.openscience.cdk.smsd.algorithm.mcgregor.McGregorTest") public final class McGregor extends Object
The SMSD algorithm is described in this paper. please refer Rahman et.al. 2009 [Rahman, S.A. and Bashton, M. and Holliday, G.L. and Schrader, R. and Thornton, J.M. , Small Molecule Subgraph Detector (SMSD) Toolkit, Journal of Cheminformatics, 2009, 1:12].
Constructor and Description |
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McGregor(IAtomContainer source,
IAtomContainer target,
List<List<Integer>> mappings,
boolean shouldMatchBonds)
Constructor for the McGregor algorithm.
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McGregor(IQueryAtomContainer source,
IAtomContainer target,
List<List<Integer>> mappings)
Constructor for the McGregor algorithm.
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Modifier and Type | Method and Description |
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List<List<Integer>> |
getMappings()
Returns computed mappings.
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int |
getMCSSize()
Returns MCS size.
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boolean |
isNewMatrix()
Checks if its a new Matrix.
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void |
setNewMatrix(boolean newMatrix)
set a new Matrix.
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void |
startMcGregorIteration(int largestMappingSize,
List<Integer> cliqueVector,
List<Integer> compGraphNodes)
Start McGregor search and extend the mappings if possible.
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void |
startMcGregorIteration(int largestMappingSize,
Map<Integer,Integer> presentMapping)
Start McGregor search and extend the mappings if possible.
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public McGregor(IAtomContainer source, IAtomContainer target, List<List<Integer>> mappings, boolean shouldMatchBonds)
source
- target
- mappings
- shouldMatchBonds
- public McGregor(IQueryAtomContainer source, IAtomContainer target, List<List<Integer>> mappings)
source
- target
- mappings
- public void startMcGregorIteration(int largestMappingSize, Map<Integer,Integer> presentMapping) throws IOException
largestMappingSize
- presentMapping
- IOException
public void startMcGregorIteration(int largestMappingSize, List<Integer> cliqueVector, List<Integer> compGraphNodes) throws IOException
largestMappingSize
- cliqueVector
- compGraphNodes
- IOException
public int getMCSSize()
public boolean isNewMatrix()
public void setNewMatrix(boolean newMatrix)
newMatrix
- the newMatrix to setCopyright © 2014. All Rights Reserved.