@Deprecated public interface IMCSBase
Modifier and Type | Method and Description |
---|---|
List<Map<IAtom,IAtom>> |
getAllAtomMapping()
Deprecated.
Returns all plausible mappings between query and target molecules.
|
List<Map<Integer,Integer>> |
getAllMapping()
Deprecated.
Returns all plausible mappings between query and target molecules.
|
Map<IAtom,IAtom> |
getFirstAtomMapping()
Deprecated.
Returns one of the best matches with atoms mapped.
|
Map<Integer,Integer> |
getFirstMapping()
Deprecated.
Returns one of the best matches with atom indexes mapped.
|
void |
set(IQueryAtomContainer source,
IAtomContainer target)
Deprecated.
Initialise the query and target molecule.
|
void |
set(MolHandler source,
MolHandler target)
Deprecated.
Initialise the query and target molecule.
|
void set(MolHandler source, MolHandler target) throws CDKException
source
- source moleculetarget
- target moleculeCDKException
void set(IQueryAtomContainer source, IAtomContainer target) throws CDKException
source
- source moleculetarget
- target moleculeCDKException
List<Map<IAtom,IAtom>> getAllAtomMapping()
List<Map<Integer,Integer>> getAllMapping()
Map<IAtom,IAtom> getFirstAtomMapping()
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