public final class VF2MCS extends BaseMCS implements IResults
org.openscience.cdk.smsd.algorithm.vflib.map.VFMCSMapper
and reports
MCS between run source and target graphs. Then these solutions are extended
using McGregor org.openscience.cdk.smsd.algorithm.mcgregor.McGregor
algorithm where ever required.Constructor and Description |
---|
VF2MCS(org.openscience.cdk.interfaces.IAtomContainer source,
org.openscience.cdk.interfaces.IAtomContainer target,
boolean shouldMatchBonds,
boolean shouldMatchRings,
boolean matchAtomType)
Constructor for an extended VF Algorithm for the MCS search
|
VF2MCS(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source,
org.openscience.cdk.interfaces.IAtomContainer target)
Constructor for an extended VF Algorithm for the MCS search
|
VF2MCS(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source,
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer target)
Constructor for an extended VF Algorithm for the MCS search
|
Modifier and Type | Method and Description |
---|---|
java.util.List<AtomAtomMapping> |
getAllAtomMapping()
Returns all plausible mappings between query and target molecules.
|
AtomAtomMapping |
getFirstAtomMapping()
Returns one of the best matches with atoms mapped.
|
protected boolean |
searchVFMappings() |
extendCliquesWithMcGregor, getProductMol, getReactantMol, hasClique, isBondMatchFlag, isCliquePresent, isExtensionRequired, isExtensionRequired, isMatchAtomType, isMatchRings, setVFMappings
public VF2MCS(org.openscience.cdk.interfaces.IAtomContainer source, org.openscience.cdk.interfaces.IAtomContainer target, boolean shouldMatchBonds, boolean shouldMatchRings, boolean matchAtomType)
source
- target
- shouldMatchBonds
- bond matchshouldMatchRings
- ring matchmatchAtomType
- public VF2MCS(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source, org.openscience.cdk.interfaces.IAtomContainer target)
source
- target
- public VF2MCS(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source, org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer target)
source
- target
- protected boolean searchVFMappings()
public java.util.List<AtomAtomMapping> getAllAtomMapping()
getAllAtomMapping
in interface IResults
public AtomAtomMapping getFirstAtomMapping()
getFirstAtomMapping
in interface IResults