public void TestRoundtrip()
{
Molecule molecule = new Molecule();
molecule.AddAtom("C");
molecule.AddAtom("C");
molecule.AddAtom("C");
molecule.AddAtom("C");
molecule.AddSingleBond(0, 1);
molecule.AddSingleBond(0, 3);
molecule.AddSingleBond(1, 2);
molecule.AddSingleBond(2, 3);
AtomSignature atomSignature = new AtomSignature(molecule, 0);
string signatureString = atomSignature.ToCanonicalString();
ColoredTree tree = AtomSignature.Parse(signatureString);
MoleculeBuilder builder = new MoleculeBuilder();
Molecule builtMolecule = builder.FromTree(tree);
Assert.AreEqual(molecule.ToString(), builtMolecule.ToString());
// test that this can be done more than once
builtMolecule = builder.FromTree(tree);
Assert.AreEqual(molecule.ToString(), builtMolecule.ToString());
}
public override string SignatureStringForVertex(int vertexIndex, int height)
{
AtomSignature atomSignature =
new AtomSignature(molecule, vertexIndex, height, invariantType);
return(atomSignature.ToCanonicalString());
}
public void TestFiveCycle()
{
Molecule molecule = MoleculeFactory.FiveCycle();
AtomSignature atomSignature = new AtomSignature(molecule, 0);
Console.Out.WriteLine(atomSignature.ToCanonicalString());
// Console.Out.WriteLine(atomSignature);
}
