public final class McGregor
extends java.lang.Object
The SMSD algorithm is described in this paper. please refer Rahman et.al. 2009 {
Constructor and Description |
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McGregor(org.openscience.cdk.interfaces.IAtomContainer source,
org.openscience.cdk.interfaces.IAtomContainer target,
java.util.List<java.util.List<java.lang.Integer>> mappings,
boolean shouldMatchBonds,
boolean shouldMatchRings,
boolean matchAtomType)
Constructor for the McGregor algorithm.
|
McGregor(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source,
org.openscience.cdk.interfaces.IAtomContainer target,
java.util.List<java.util.List<java.lang.Integer>> mappings)
Constructor for the McGregor algorithm.
|
Modifier and Type | Method and Description |
---|---|
IterationManager |
getIterationManager() |
java.util.List<java.util.List<java.lang.Integer>> |
getMappings()
Returns computed mappings.
|
int |
getMCSSize()
Returns MCS size.
|
boolean |
isMatchAtomType() |
boolean |
isMatchRings() |
boolean |
isNewMatrix()
Checks if its a new Matrix.
|
boolean |
isTimeout() |
void |
setIterationManager(IterationManager iterationManager) |
void |
setNewMatrix(boolean newMatrix)
set a new Matrix.
|
void |
startMcGregorIteration(org.openscience.cdk.interfaces.IAtomContainer source,
int largestMappingSize,
java.util.Map<java.lang.Integer,java.lang.Integer> present_Mapping)
Start McGregor search and extend the mappings if possible.
|
public McGregor(org.openscience.cdk.interfaces.IAtomContainer source, org.openscience.cdk.interfaces.IAtomContainer target, java.util.List<java.util.List<java.lang.Integer>> mappings, boolean shouldMatchBonds, boolean shouldMatchRings, boolean matchAtomType)
source
- target
- mappings
- shouldMatchBonds
- shouldMatchRings
- matchAtomType
- public McGregor(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source, org.openscience.cdk.interfaces.IAtomContainer target, java.util.List<java.util.List<java.lang.Integer>> mappings)
source
- target
- mappings
- public boolean isTimeout()
public IterationManager getIterationManager()
public void setIterationManager(IterationManager iterationManager)
iterationManager
- the iterationManager to setpublic void startMcGregorIteration(org.openscience.cdk.interfaces.IAtomContainer source, int largestMappingSize, java.util.Map<java.lang.Integer,java.lang.Integer> present_Mapping) throws java.io.IOException
source
- largestMappingSize
- present_Mapping
- java.io.IOException
public java.util.List<java.util.List<java.lang.Integer>> getMappings()
public int getMCSSize()
public boolean isNewMatrix()
public void setNewMatrix(boolean newMatrix)
newMatrix
- the newMatrix to setpublic boolean isMatchRings()
public boolean isMatchAtomType()