public class InChiMoleculeLabeller extends java.lang.Object implements ICanonicalMoleculeLabeller
Constructor and Description |
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InChiMoleculeLabeller() |
Modifier and Type | Method and Description |
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org.openscience.cdk.interfaces.IAtomContainer |
getCanonicalMolecule(org.openscience.cdk.interfaces.IAtomContainer container) |
void |
getCanonicalPermutation() |
int[] |
getCanonicalPermutation(org.openscience.cdk.interfaces.IAtomContainer container)
Given a molecule (possibly disconnected) compute the labels which would
order the atoms by increasing canonical labeling.
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public org.openscience.cdk.interfaces.IAtomContainer getCanonicalMolecule(org.openscience.cdk.interfaces.IAtomContainer container)
getCanonicalMolecule
in interface ICanonicalMoleculeLabeller
container
- public int[] getCanonicalPermutation(org.openscience.cdk.interfaces.IAtomContainer container)
getCanonicalPermutation
in interface ICanonicalMoleculeLabeller
container
- public void getCanonicalPermutation()