Package | Description |
---|---|
org.openscience.cdk.geometry.cip | |
org.openscience.cdk.interfaces | |
org.openscience.cdk.stereo |
Modifier and Type | Method and Description |
---|---|
static org.openscience.cdk.geometry.cip.LigancyFourChirality |
CIPTool.defineLigancyFourChirality(IAtomContainer container,
int chiralAtom,
int ligand1,
int ligand2,
int ligand3,
int ligand4,
ITetrahedralChirality.Stereo stereo)
Creates a ligancy for chirality around a single chiral atom, where the involved
atoms are identified by there index in the
IAtomContainer . |
Modifier and Type | Method and Description |
---|---|
ITetrahedralChirality.Stereo |
ITetrahedralChirality.getStereo()
Defines the stereochemistry around the chiral atom.
|
ITetrahedralChirality.Stereo |
ITetrahedralChirality.Stereo.invert()
Invert this conformation, inv(clockwise) = anti_clockwise,
inv(anti_clockwise) = clockwise.
|
static ITetrahedralChirality.Stereo |
ITetrahedralChirality.Stereo.toStereo(int cfg) |
static ITetrahedralChirality.Stereo |
ITetrahedralChirality.Stereo.valueOf(String name)
Returns the enum constant of this type with the specified name.
|
static ITetrahedralChirality.Stereo[] |
ITetrahedralChirality.Stereo.values()
Returns an array containing the constants of this enum type, in
the order they are declared.
|
Modifier and Type | Method and Description |
---|---|
void |
ITetrahedralChirality.setStereo(ITetrahedralChirality.Stereo stereo)
Set the stereochemistry of this tetrahedral centre.
|
static int |
ITetrahedralChirality.Stereo.toConfig(ITetrahedralChirality.Stereo stereo) |
Modifier and Type | Method and Description |
---|---|
ITetrahedralChirality.Stereo |
TetrahedralChirality.getStereo() |
static ITetrahedralChirality.Stereo |
StereoTool.getStereo(IAtom atom1,
IAtom atom2,
IAtom atom3,
IAtom atom4)
Take four atoms, and return Stereo.CLOCKWISE or Stereo.ANTI_CLOCKWISE.
|
ITetrahedralChirality.Stereo |
ExtendedTetrahedral.winding()
The winding of the peripherals, when viewed from the first atom.
|
Modifier and Type | Method and Description |
---|---|
void |
TetrahedralChirality.setStereo(ITetrahedralChirality.Stereo stereo) |
Constructor and Description |
---|
ExtendedTetrahedral(IAtom focus,
IAtom[] peripherals,
ITetrahedralChirality.Stereo winding)
Create an extended tetrahedral stereo element for the provided 'focus'
and 'peripherals' in the given 'winding'.
|
TetrahedralChirality(IAtom chiralAtom,
IAtom[] ligands,
ITetrahedralChirality.Stereo stereo) |
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