public void TestSimpleNumbering()
{
IAtomContainer container = new AtomContainer();
container.Atoms.Add(new Atom("O"));
container.Atoms.Add(new Atom("C"));
container.AddBond(container.Atoms[0], container.Atoms[1], BondOrder.Single);
long[] numbers = InChINumbersTools.GetNumbers(container);
Assert.AreEqual(2, numbers.Length);
Assert.AreEqual(2, numbers[0]);
Assert.AreEqual(1, numbers[1]);
}
public void TestGlycine_uSmiles()
{
var parser = CDK.SmilesParser;
var atomContainer = parser.ParseSmiles("C(C(=O)O)N");
long[] numbers = InChINumbersTools.GetNumbers(atomContainer);
Assert.AreEqual(5, numbers.Length);
Assert.AreEqual(1, numbers[0]);
Assert.AreEqual(2, numbers[1]);
Assert.AreEqual(4, numbers[2]);
Assert.AreEqual(5, numbers[3]);
Assert.AreEqual(3, numbers[4]);
}
public void TestHydrogens()
{
IAtomContainer container = new AtomContainer();
container.Atoms.Add(new Atom("H"));
container.Atoms.Add(new Atom("C"));
container.AddBond(container.Atoms[0], container.Atoms[1], BondOrder.Single);
container.Atoms.Add(new Atom("H"));
container.AddBond(container.Atoms[1], container.Atoms[2], BondOrder.Single);
container.Atoms.Add(new Atom("H"));
container.AddBond(container.Atoms[1], container.Atoms[3], BondOrder.Single);
container.Atoms.Add(new Atom("H"));
container.AddBond(container.Atoms[1], container.Atoms[4], BondOrder.Single);
long[] numbers = InChINumbersTools.GetNumbers(container);
Assert.AreEqual(5, numbers.Length);
Assert.AreEqual(0, numbers[0]);
Assert.AreEqual(1, numbers[1]);
Assert.AreEqual(0, numbers[2]);
Assert.AreEqual(0, numbers[3]);
Assert.AreEqual(0, numbers[4]);
}