public IAtomContainer Reconstruct(string signature)
{
ColoredTree tree = AbstractVertexSignature.Parse(signature);
MoleculeFromSignatureBuilder builder = new MoleculeFromSignatureBuilder(CDK.Builder);
builder.MakeFromColoredTree(tree);
return(builder.GetAtomContainer());
}
// XXX DOES NOT YET WORK - reconstructed graph may be isomorphic,
// but not automorphic
public void Reconstruct(SimpleGraph graph)
{
SimpleGraphSignature signature = new SimpleGraphSignature(graph);
foreach (var symmetryClass in signature.GetSymmetryClasses())
{
string signatureString = symmetryClass.GetSignatureString();
ColoredTree tree = AbstractVertexSignature.Parse(signatureString);
SimpleGraphBuilder builder = new SimpleGraphBuilder();
SimpleGraph reconstruction = builder.FromTree(tree);
Assert.AreEqual(reconstruction.ToString(), graph.ToString());
}
}