public int[] GetCanonicalPermutation(IAtomContainer container) { MoleculeSignature molSig = new MoleculeSignature(container); return(molSig.GetCanonicalLabels()); }
public int[] GetCanonicalPermutation(IAtomContainer container) { MoleculeSignature molSig = new MoleculeSignature(container); return(molSig.GetCanonicalLabels()); }