@Deprecated public final class McGregor extends Object
The SMSD algorithm is described in this paper. please refer Rahman et.al. 2009 (Rahman, S.A. et. al.. Journal of Cheminformatics. 2009. 1).
Constructor and Description |
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McGregor(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.
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Modifier and Type | Method and Description |
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List<List<Integer>> |
getMappings()
Deprecated.
Returns computed mappings.
|
int |
getMCSSize()
Deprecated.
Returns MCS size.
|
boolean |
isNewMatrix()
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.
|
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 List<List<Integer>> getMappings()
public int getMCSSize()
public boolean isNewMatrix()
public void setNewMatrix(boolean newMatrix)
newMatrix
- the newMatrix to setCopyright © 2021. All rights reserved.