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 |
---|---|
boolean |
contains(IAtom atom)
Does the stereo element contain the provided atom.
|
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 . |
void |
setStereo(ITetrahedralChirality.Stereo stereo)
Set the stereochemistry of this tetrahedral centre.
|
String |
toString()
Returns a
String representation of this chiral element. |
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 ITetrahedralChirality.Stereo
chirality.public IAtom[] getLigands()
getLigands
in interface ITetrahedralChirality
IAtom
s.public IAtom getChiralAtom()
getChiralAtom
in interface ITetrahedralChirality
IAtom
.public ITetrahedralChirality.Stereo getStereo()
getStereo
in interface ITetrahedralChirality
ITetrahedralChirality.Stereo
for this stereo element.public void setStereo(ITetrahedralChirality.Stereo stereo)
setStereo
in interface ITetrahedralChirality
stereo
- the new stereo assignmentpublic void setBuilder(IChemObjectBuilder builder)
IChemObjectBuilder
.builder
- the new IChemObjectBuilder
to be returnedgetBuilder()
public IChemObjectBuilder getBuilder()
IChemObjectBuilder
for the data classes that extend
this class.getBuilder
in interface ICDKObject
IChemObjectBuilder
matching this ICDKObject
public boolean contains(IAtom atom)
contains
in interface IStereoElement
atom
- an atom to test membershippublic ITetrahedralChirality map(Map<IAtom,IAtom> atoms, Map<IBond,IBond> bonds)
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
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