Constructor and Description |
---|
VFMCSMapper(org.openscience.cdk.interfaces.IAtomContainer queryMolecule,
boolean bondMatcher,
boolean ringMatcher,
boolean matchAtomType) |
VFMCSMapper(IQuery query) |
Modifier and Type | Method and Description |
---|---|
int |
countMaps(org.openscience.cdk.interfaces.IAtomContainer target)
Returns solution map count.
|
java.util.Map<INode,org.openscience.cdk.interfaces.IAtom> |
getFirstMap(org.openscience.cdk.interfaces.IAtomContainer target)
Returns first solution map.
|
java.util.List<java.util.Map<INode,org.openscience.cdk.interfaces.IAtom>> |
getMaps(org.openscience.cdk.interfaces.IAtomContainer target)
Returns all solution map.
|
boolean |
hasMap(org.openscience.cdk.interfaces.IAtomContainer target)
checks if a map exits for a molecule.
|
boolean |
isTimeout() |
public VFMCSMapper(IQuery query)
query
- public VFMCSMapper(org.openscience.cdk.interfaces.IAtomContainer queryMolecule, boolean bondMatcher, boolean ringMatcher, boolean matchAtomType)
queryMolecule
- bondMatcher
- ringMatcher
- matchAtomType
- public boolean isTimeout()
public boolean hasMap(org.openscience.cdk.interfaces.IAtomContainer target)
public java.util.List<java.util.Map<INode,org.openscience.cdk.interfaces.IAtom>> getMaps(org.openscience.cdk.interfaces.IAtomContainer target)
public java.util.Map<INode,org.openscience.cdk.interfaces.IAtom> getFirstMap(org.openscience.cdk.interfaces.IAtomContainer target)
getFirstMap
in interface IMapper
target
-