public class WedgeStereoComparisonTool
extends java.lang.Object
Modifier and Type | Method and Description |
---|---|
static java.util.List<WedgeStereoComparisonResult> |
compare(org.openscience.cdk.interfaces.IAtomContainer atomContainerA,
org.openscience.cdk.interfaces.IAtomContainer atomContainerB,
java.util.Map<java.lang.Integer,java.lang.Integer> equivMap)
Compare a (mapped) pair of atom containers to check that they have the same stereo centers.
|
static WedgeStereoComparisonResult |
compare(org.openscience.cdk.interfaces.IAtom atomA,
org.openscience.cdk.interfaces.IAtomContainer atomContainerA,
org.openscience.cdk.interfaces.IAtom atomB,
org.openscience.cdk.interfaces.IAtomContainer atomContainerB,
WedgeStereoLifter lifter) |
static java.util.List<WedgeStereoComparisonResult> |
compare(org.openscience.cdk.interfaces.IReaction reaction) |
public static java.util.List<WedgeStereoComparisonResult> compare(org.openscience.cdk.interfaces.IReaction reaction)
reaction
- public static java.util.List<WedgeStereoComparisonResult> compare(org.openscience.cdk.interfaces.IAtomContainer atomContainerA, org.openscience.cdk.interfaces.IAtomContainer atomContainerB, java.util.Map<java.lang.Integer,java.lang.Integer> equivMap)
atomContainerA
- an atom containeratomContainerB
- another atom containerequivMap
- mapped atoms between the pairpublic static WedgeStereoComparisonResult compare(org.openscience.cdk.interfaces.IAtom atomA, org.openscience.cdk.interfaces.IAtomContainer atomContainerA, org.openscience.cdk.interfaces.IAtom atomB, org.openscience.cdk.interfaces.IAtomContainer atomContainerB, WedgeStereoLifter lifter)
atomA
- atomContainerA
- atomB
- atomContainerB
- lifter
-