public void TestTwoVersusDoubleBondedOxygenR()
{
var molecule = smiles.ParseSmiles("OC(O)C([H])(C)C=O");
LigancyFourChirality chirality = CIPTool.DefineLigancyFourChirality(molecule, 3, 4, 5, 1, 6, TetrahedralStereo.Clockwise);
Assert.AreEqual(CIPTool.CIPChirality.R, CIPTool.GetCIPChirality(chirality));
}
public void Test2methylbutanolR()
{
var molecule = smiles.ParseSmiles("OCC([H])(C)CC");
LigancyFourChirality chirality = CIPTool.DefineLigancyFourChirality(molecule, 2, 3, 1, 4, 5, TetrahedralStereo.Clockwise);
Assert.AreEqual(CIPTool.CIPChirality.R, CIPTool.GetCIPChirality(chirality));
}
public void Test()
{
var molecule = smiles.ParseSmiles("ClC(Br)(I)[H]");
LigancyFourChirality chirality = CIPTool.DefineLigancyFourChirality(molecule, 1, 4, 0, 2, 3, TetrahedralStereo.Clockwise);
Assert.AreEqual(CIPTool.CIPChirality.R, CIPTool.GetCIPChirality(chirality));
}
public void TestImplicitHydrogen()
{
var molecule = smiles.ParseSmiles("CCC(C)CCC");
LigancyFourChirality chirality = CIPTool.DefineLigancyFourChirality(molecule, 2, CIPTool.Hydrogen, 3, 1, 4,
TetrahedralStereo.AntiClockwise);
Assert.AreEqual(CIPTool.CIPChirality.S, CIPTool.GetCIPChirality(chirality));
}
public void TestTetraHalogenMethane()
{
var molecule = smiles.ParseSmiles("FC(Br)(Cl)I");
LigancyFourChirality chirality = CIPTool.DefineLigancyFourChirality(molecule, 1, 0, 4, 2, 3,
TetrahedralStereo.AntiClockwise);
Assert.AreEqual(CIPTool.CIPChirality.R, CIPTool.GetCIPChirality(chirality));
}
public void TestDefineLigancyFourChirality()
{
var chirality = CIPTool.DefineLigancyFourChirality(molecule, 1, 0, 2, 3, 4, TetrahedralStereo.AntiClockwise);
Assert.AreEqual(molecule.Atoms[1], chirality.ChiralAtom);
Assert.AreEqual(TetrahedralStereo.AntiClockwise, chirality.Stereo);
var ligands = chirality.Ligands;
Assert.AreEqual(molecule, ligands[0].AtomContainer);
Assert.AreEqual(molecule.Atoms[0], ligands[0].LigandAtom);
Assert.AreEqual(molecule.Atoms[1], ligands[0].CentralAtom);
Assert.AreEqual(molecule, ligands[1].AtomContainer);
Assert.AreEqual(molecule.Atoms[2], ligands[1].LigandAtom);
Assert.AreEqual(molecule.Atoms[1], ligands[1].CentralAtom);
Assert.AreEqual(molecule, ligands[2].AtomContainer);
Assert.AreEqual(molecule.Atoms[3], ligands[2].LigandAtom);
Assert.AreEqual(molecule.Atoms[1], ligands[2].CentralAtom);
Assert.AreEqual(molecule, ligands[3].AtomContainer);
Assert.AreEqual(molecule.Atoms[4], ligands[3].LigandAtom);
Assert.AreEqual(molecule.Atoms[1], ligands[3].CentralAtom);
}
