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); }