@TestClass(value="org.openscience.cdk.stereo.TetrahedralChiralityTest") public class TetrahedralChirality extends Object implements ITetrahedralChirality
ITetrahedralChirality
for
further details.ITetrahedralChirality
ITetrahedralChirality.Stereo
Constructor and Description |
---|
TetrahedralChirality(IAtom chiralAtom,
IAtom[] ligandAtoms,
ITetrahedralChirality.Stereo chirality)
Constructor to create a new
ITetrahedralChirality implementation instance. |
Modifier and Type | Method and Description |
---|---|
IChemObjectBuilder |
getBuilder()
Returns a
IChemObjectBuilder for the data classes that extend
this class. |
IAtom |
getChiralAtom()
Atom that is the chirality center.
|
IAtom[] |
getLigands()
Returns an array of ligand atoms around the chiral atom.
|
ITetrahedralChirality.Stereo |
getStereo()
Defines the stereochemistry around the chiral atom.
|
ITetrahedralChirality |
map(Map<IAtom,IAtom> atoms,
Map<IBond,IBond> bonds)
Map the atoms/bonds in this instance to a new stereo element using the
provided atom/bond mapping.
|
void |
setBuilder(IChemObjectBuilder builder)
Sets a new
IChemObjectBuilder . |
String |
toString()
Returns a
String representation of this chiral element. |
@TestMethod(value="testTetrahedralChirality_IAtom_arrayIAtom_ITetrahedralChirality_Stereo") public TetrahedralChirality(IAtom chiralAtom, IAtom[] ligandAtoms, ITetrahedralChirality.Stereo chirality)
ITetrahedralChirality
implementation instance.chiralAtom
- The chiral IAtom
.ligandAtoms
- The ligand atoms around the chiral atom.chirality
- The Stereo
chirality.@TestMethod(value="testGetLigands") public IAtom[] getLigands()
getLigands
in interface ITetrahedralChirality
IAtom
s.@TestMethod(value="testGetChiralAtom") public IAtom getChiralAtom()
getChiralAtom
in interface ITetrahedralChirality
IAtom
.@TestMethod(value="testGetStereo") public ITetrahedralChirality.Stereo getStereo()
getStereo
in interface ITetrahedralChirality
ITetrahedralChirality.Stereo
for this stereo element.@TestMethod(value="testBuilder") public void setBuilder(IChemObjectBuilder builder)
IChemObjectBuilder
.builder
- the new IChemObjectBuilder
to be returnedgetBuilder()
@TestMethod(value="testBuilder") public IChemObjectBuilder getBuilder()
IChemObjectBuilder
for the data classes that extend
this class.getBuilder
in interface ICDKObject
IChemObjectBuilder
matching this ICDKObject
@TestMethod(value="testMap_Map_Map,testMap_Null_Map,testMap_Map_Map_NullElement,testMap_Map_Map_EmptyMapping") public ITetrahedralChirality map(Map<IAtom,IAtom> atoms, Map<IBond,IBond> bonds)
IStereoElement
map
in interface IStereoElement
map
in interface ITetrahedralChirality
atoms
- non-null atom mapping, used to convert the original atoms to their mapped
counterpartsbonds
- non-null bond mapping, used to convert the original bonds to their mapped
counterparts