public class RBlastAtomSignatureLabellingAdaptor extends java.lang.Object implements ICanonicalMoleculeLabeller
Constructor and Description |
---|
RBlastAtomSignatureLabellingAdaptor(int atomIndex) |
RBlastAtomSignatureLabellingAdaptor(int atomIndex,
int height) |
Modifier and Type | Method and Description |
---|---|
org.openscience.cdk.interfaces.IAtomContainer |
getCanonicalMolecule(org.openscience.cdk.interfaces.IAtomContainer container) |
int[] |
getCanonicalPermutation(org.openscience.cdk.interfaces.IAtomContainer container) |
public RBlastAtomSignatureLabellingAdaptor(int atomIndex)
atomIndex
- public RBlastAtomSignatureLabellingAdaptor(int atomIndex, int height)
atomIndex
- height
- 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
-