public class Chirality3DTool extends java.lang.Object implements ChiralityTool
StereoTool
and the
CIPTool
to determine chirality of the stereo centers.Constructor and Description |
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Chirality3DTool() |
Modifier and Type | Method and Description |
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java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> |
getTetrahedralChiralities(org.openscience.cdk.interfaces.IAtomContainer atomContainer)
Get R/S Chirality assignments for an atom container that should have 3D
coordinates as Point3d set in the atoms.
|
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> |
getTetrahedralChiralities(org.openscience.cdk.interfaces.IAtomContainer atomContainer,
boolean getNoneAssigments)
Get R/S Chirality assignments for an atom container that should have 3D
coordinates as Point3d set in the atoms.
|
public java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> getTetrahedralChiralities(org.openscience.cdk.interfaces.IAtomContainer atomContainer)
getTetrahedralChiralities
in interface ChiralityTool
atomContainer
- the atom container to perform assignments onpublic java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> getTetrahedralChiralities(org.openscience.cdk.interfaces.IAtomContainer atomContainer, boolean getNoneAssigments)
getTetrahedralChiralities
in interface ChiralityTool
atomContainer
- the atom container to perform assignments ongetNoneAssigments
- if true, map non-chiral tetrahedral centers to
NONE