@TestClass(value="org.openscience.cdk.smsd.algorithm.cdk.CDKRMapHandlerTest") public class CDKRMapHandler extends Object
Constructor and Description |
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CDKRMapHandler() |
Modifier and Type | Method and Description |
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void |
calculateIsomorphs(IAtomContainer Molecule1,
IAtomContainer Molecule2,
boolean shouldMatchBonds)
This function calculates only one solution (exact) because we are looking at the
molecules which are exactly same in terms of the bonds and atoms determined by the
Fingerprint
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void |
calculateOverlapsAndReduce(IAtomContainer Molecule1,
IAtomContainer Molecule2,
boolean shouldMatchBonds)
This function calculates all the possible combinations of MCS
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void |
calculateOverlapsAndReduceExactMatch(IAtomContainer Molecule1,
IAtomContainer Molecule2,
boolean shouldMatchBonds)
This function calculates only one solution (exact) because we are looking at the
molecules which are exactly same in terms of the bonds and atoms determined by the
Fingerprint
|
void |
calculateSubGraphs(IAtomContainer Molecule1,
IAtomContainer Molecule2,
boolean shouldMatchBonds)
This function calculates only one solution (exact) because we are looking at the
molecules which are exactly same in terms of the bonds and atoms determined by the
Fingerprint
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List<Map<Integer,Integer>> |
getMappings()
Returns mapping solutions
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static IAtomContainer |
getSource()
Returns source molecule
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static IAtomContainer |
getTarget()
Returns target molecule
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boolean |
isTimeoutFlag()
Returns true if a time out occured else false
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void |
setMappings(List<Map<Integer,Integer>> mappings)
Set mapping solutions
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static void |
setSource(IAtomContainer aSource)
Set source molecule
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static void |
setTarget(IAtomContainer aTarget)
Set target molecule
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void |
setTimeoutFlag(boolean timeoutFlag)
Set time out flag
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public static IAtomContainer getSource()
public static void setSource(IAtomContainer aSource)
aSource
- the source to setpublic static IAtomContainer getTarget()
public static void setTarget(IAtomContainer aTarget)
aTarget
- the target to setpublic void calculateOverlapsAndReduce(IAtomContainer Molecule1, IAtomContainer Molecule2, boolean shouldMatchBonds) throws CDKException
Molecule1
- Molecule2
- shouldMatchBonds
- CDKException
public void calculateOverlapsAndReduceExactMatch(IAtomContainer Molecule1, IAtomContainer Molecule2, boolean shouldMatchBonds) throws CDKException
Molecule1
- Molecule2
- shouldMatchBonds
- CDKException
public void calculateSubGraphs(IAtomContainer Molecule1, IAtomContainer Molecule2, boolean shouldMatchBonds) throws CDKException
Molecule1
- Molecule2
- shouldMatchBonds
- CDKException
public void calculateIsomorphs(IAtomContainer Molecule1, IAtomContainer Molecule2, boolean shouldMatchBonds) throws CDKException
Molecule1
- Molecule2
- shouldMatchBonds
- CDKException
public List<Map<Integer,Integer>> getMappings()
public void setMappings(List<Map<Integer,Integer>> mappings)
mappings
- the mappings to setpublic boolean isTimeoutFlag()
public void setTimeoutFlag(boolean timeoutFlag)
timeoutFlag
- the timeoutFlag to set