public void Label() { var container = CDK.SmilesParser.ParseSmiles("C/C=C/[C@@H](C)C(/C)=C(/C)C[C@H](C)O"); CIPTool.Label(container); Assert.AreEqual("R", container.Atoms[3].GetCIPDescriptor()); Assert.AreEqual("S", container.Atoms[10].GetCIPDescriptor()); Assert.AreEqual("E", container.GetBond(container.Atoms[1], container.Atoms[2]).GetCIPDescriptor()); Assert.AreEqual("Z", container.GetBond(container.Atoms[5], container.Atoms[7]).GetCIPDescriptor()); }