public void TestImplicitHydrogen()
{
ILigand ligand1 = new ImplicitHydrogenLigand(molecule, new VisitedAtoms(), molecule.Atoms[1]);
ILigand ligand2 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[3]);
ISequenceSubRule <ILigand> rule = new AtomicNumberRule();
Assert.AreEqual(-1, rule.Compare(ligand1, ligand2));
Assert.AreEqual(1, rule.Compare(ligand2, ligand1));
}
public void TestImplicitHydrogen()
{
var ligand1 = new ImplicitHydrogenLigand(molecule, new VisitedAtoms(), molecule.Atoms[1]);
var ligand2 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[3]);
var rule = new MassNumberRule();
Assert.AreEqual(-1, rule.Compare(ligand1, ligand2));
Assert.AreEqual(1, rule.Compare(ligand2, ligand1));
}
public void TestImplicitHydrogenSame()
{
var molecule = smiles.ParseSmiles("CC(Br)([13C])[H]");
var ligand1 = new ImplicitHydrogenLigand(molecule, new VisitedAtoms(), molecule.Atoms[1]);
var ligand2 = new Ligand(molecule, new VisitedAtoms(), molecule.Atoms[1], molecule.Atoms[4]);
var rule = new CIPLigandRule();
Assert.AreEqual(0, rule.Compare(ligand1, ligand2));
Assert.AreEqual(0, rule.Compare(ligand2, ligand1));
}