public interface IStereoElement<F extends IChemObject,C extends IChemObject> extends ICDKObject
LEFT
and RIGHT
are provided but are synonymous
with the values 1
(odd) and 2
(even).Modifier and Type | Field and Description |
---|---|
static int |
AL
ExtendedTetrahedral a.k.a.
|
static int |
Allenal
ExtendedTetrahedral (e.g.
|
static int |
AT
Atropisomeric (e.g.
|
static int |
Atropisomeric
Atropisomeric (e.g.
|
static int |
CFG_MASK |
static int |
CisTrans
Geometric CisTrans (e.g.
|
static int |
CLS_MASK |
static int |
CT
Geometric CisTrans (e.g.
|
static int |
CU
ExtendedCisTrans a.k.a.
|
static int |
Cumulene
Cumulene
|
static int |
HBPY8
Hexagonal Bipyramidal (HBPY-8)
|
static int |
HBPY9
Heptagonal Bipyramidal (HBPY-9)
|
static int |
HeptagonalBipyramidal
Heptagonal Bipyramidal (HBPY-9)
|
static int |
HexagonalBipyramidal
Hexagonal Bipyramidal (HBPY-8)
|
static int |
LEFT |
static int |
OC
Octahedral (OC-6)
|
static int |
Octahedral
Octahedral (OC-6)
|
static int |
OPPOSITE |
static int |
PBPY
Pentagonal Bipyramidal (PBPY-7)
|
static int |
PentagonalBipyramidal
Pentagonal Bipyramidal (PBPY-7)
|
static int |
RIGHT |
static int |
SP
Square Planar (SP-4) (e.g.
|
static int |
SP4
Square Planar Configutation in 4 Shape
|
static int |
SPU
Square Planar Configutation in U Shape
|
static int |
SPY
Square Pyramidal (SPY-5)
|
static int |
SPZ
Square Planar Configutation in Z Shape
|
static int |
SquarePlanar
Square Planar (SP-4) (e.g.
|
static int |
SquarePyramidal
Square Pyramidal (SPY-5)
|
static int |
TBPY
Trigonal Bipyramidal (TBPY-5)
|
static int |
Tetrahedral
Tetrahedral (T-4) (e.g.
|
static int |
TH
Tetrahedral (T-4) (e.g.
|
static int |
TOGETHER |
static int |
TrigonalBipyramidal
Trigonal Bipyramidal (TBPY-5)
|
Modifier and Type | Method and Description |
---|---|
boolean |
contains(IAtom atom)
Does the stereo element contain the provided atom.
|
List<C> |
getCarriers()
The carriers of the stereochemistry
|
int |
getConfig()
Access the configuration order and class of the stereochemistry.
|
int |
getConfigClass()
The configuration class of the stereochemistry.
|
int |
getConfigOrder()
The configuration order of the stereochemistry.
|
F |
getFocus()
The focus atom or bond at the 'centre' of the stereo-configuration.
|
IStereoElement |
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.
|
IStereoElement<F,C> |
map(Map<IChemObject,IChemObject> chemobjs) |
void |
setConfigOrder(int cfg)
Set the configuration order of the stereochemistry.
|
getBuilder
static final int CLS_MASK
static final int CFG_MASK
static final int LEFT
static final int RIGHT
static final int OPPOSITE
static final int TOGETHER
static final int CT
static final int TH
static final int AL
static final int CU
static final int AT
static final int SP
static final int SPY
static final int TBPY
static final int OC
static final int PBPY
static final int HBPY8
static final int HBPY9
static final int CisTrans
static final int Tetrahedral
static final int Allenal
static final int Cumulene
static final int Atropisomeric
static final int SquarePlanar
static final int SquarePyramidal
static final int TrigonalBipyramidal
static final int Octahedral
static final int PentagonalBipyramidal
static final int HexagonalBipyramidal
static final int HeptagonalBipyramidal
static final int SPU
static final int SP4
static final int SPZ
F getFocus()
int getConfigClass()
int getConfigOrder()
void setConfigOrder(int cfg)
cfg
- the new configurationint getConfig()
boolean contains(IAtom atom)
atom
- an atom to test membershipIStereoElement<F,C> map(Map<IChemObject,IChemObject> chemobjs)
IStereoElement map(Map<IAtom,IAtom> atoms, Map<IBond,IBond> bonds)
atoms
- nullable atom mapping, used to convert the original atoms to their mapped
counterpartsbonds
- nullable bond mapping, used to convert the original bonds to their mapped
counterpartsCopyright © 2018. All Rights Reserved.