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 void TestOddCycleReadin()
{
string signatureString = "[C]([C]([C,2]([C,1]))[C]([C,1]))";
ColoredTree tree = AtomSignature.Parse(signatureString);
Assert.AreEqual(signatureString, tree.ToString());
Molecule molecule = new MoleculeBuilder().FromTree(tree);
Assert.AreEqual(5, molecule.GetAtomCount());
Assert.AreEqual(5, molecule.GetBondCount());
}
public void TestCage()
{
string signatureString = "[C]([C]([C,2]([C]([C,3][C,4]))[C]([C,5]" +
"[C,3]([C,6]([C,1]))))[C]([C]([C,7][C]" +
"([C,1][C,8]))[C,5]([C,8]([C,6])))[C]([C,2]" +
"[C,7]([C,4]([C,1]))))";
ColoredTree tree = AtomSignature.Parse(signatureString);
Assert.AreEqual(signatureString, tree.ToString());
Molecule molecule = new MoleculeBuilder().FromTree(tree);
Assert.AreEqual(16, molecule.GetAtomCount());
Assert.AreEqual(24, molecule.GetBondCount());
}