public void TestTwoVersusDoubleBondedOxygen()
{
var molecule = smiles.ParseSmiles("OC(O)C([H])(C)C=O");
var ligand1 = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 1);
var ligand2 = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 6);
var rule = new CIPLigandRule();
Assert.AreEqual(-1, rule.Compare(ligand1, ligand2));
Assert.AreEqual(1, rule.Compare(ligand2, ligand1));
}
public void TestDeepRecursion()
{
var molecule = smiles.ParseSmiles("CC([H])(CCCCCCCCCC)CCCCCCCCC");
var ligand1 = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 1, 3);
var ligand2 = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 1, 13);
var rule = new CIPLigandRule();
Assert.AreEqual(1, rule.Compare(ligand1, ligand2));
Assert.AreEqual(-1, rule.Compare(ligand2, ligand1));
}
public void TestSideChainsRecursive()
{
var molecule = smiles.ParseSmiles("CCCC([H])(C)CC");
var ligand1 = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 6);
var ligand2 = CIPTool.DefineLigand(molecule, new VisitedAtoms(), 3, 1);
var rule = new CIPLigandRule();
Assert.AreEqual(-1, rule.Compare(ligand1, ligand2));
Assert.AreEqual(1, rule.Compare(ligand2, ligand1));
}
public void TestOrder()
{
var molecule = smiles.ParseSmiles("CC(Br)([13C])[H]");
var ligands = new List <ILigand>();
var visitedAtoms = new VisitedAtoms();
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 4));
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 3));
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 2));
ligands.Add(CIPTool.DefineLigand(molecule, visitedAtoms, 1, 0));
ligands.Sort(new CIPLigandRule());
Assert.AreEqual("H", ligands[0].LigandAtom.Symbol);
Assert.AreEqual("C", ligands[1].LigandAtom.Symbol);
Assert.AreEqual("C", ligands[2].LigandAtom.Symbol);
Assert.AreEqual(13, ligands[2].LigandAtom.MassNumber.Value);
Assert.AreEqual("Br", ligands[3].LigandAtom.Symbol);
}