public void TestDefineLigandImplicitHydrogen()
{
var molecule = smiles.ParseSmiles("CC(C)C(C#N)(C(=C)C)");
var ligand = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, CIPTool.Hydrogen);
Assert.IsTrue(ligand is ImplicitHydrogenLigand);
}
public void TestDefineLigand()
{
var ligand = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 1, 2);
Assert.AreEqual(molecule, ligand.AtomContainer);
Assert.AreEqual(molecule.Atoms[1], ligand.CentralAtom);
Assert.AreEqual(molecule.Atoms[2], ligand.LigandAtom);
}
public void TestGetLigandLigandsVisitedTracking()
{
var molecule = smiles.ParseSmiles("CC(C)C(CC)(C(C)(C)C)[H]");
var ligand = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 1);
var sideChains = CIPTool.GetLigandLigands(ligand);
foreach (var ligand2 in sideChains)
{
Assert.AreNotSame(ligand.VisitedAtoms, ligand2.VisitedAtoms);
}
}
public void TestGetLigandLigandsDoubleTriple()
{
var molecule = smiles.ParseSmiles("CC(C)C(C#N)(C(=C)C)[H]");
var ligand = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 1);
var sideChains = CIPTool.GetLigandLigands(ligand);
Assert.AreEqual(2, sideChains.Count);
ligand = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 4);
sideChains = CIPTool.GetLigandLigands(ligand);
Assert.AreEqual(3, sideChains.Count);
ligand = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 6);
sideChains = CIPTool.GetLigandLigands(ligand);
Assert.AreEqual(3, sideChains.Count);
ligand = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 9);
sideChains = CIPTool.GetLigandLigands(ligand);
Assert.AreEqual(0, sideChains.Count);
}