public class MoleculeSignatureLabellingAdaptor extends Object implements ICanonicalMoleculeLabeller
Constructor and Description |
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MoleculeSignatureLabellingAdaptor() |
Modifier and Type | Method and Description |
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IAtomContainer |
getCanonicalMolecule(IAtomContainer container) |
int[] |
getCanonicalPermutation(IAtomContainer container) |
public IAtomContainer getCanonicalMolecule(IAtomContainer container)
getCanonicalMolecule
in interface ICanonicalMoleculeLabeller
public int[] getCanonicalPermutation(IAtomContainer container)
getCanonicalPermutation
in interface ICanonicalMoleculeLabeller