public void DcmAndTfaNoSingleFrag() { var factory = new Abbreviations(); var mol = Smi("ClCCl.FC(F)(F)C(=O)O"); factory.Add("ClCCl DCM"); factory.Add("FC(F)(F)C(=O)O TFA"); factory.ContractToSingleLabel = false; var sgroups = factory.Generate(mol); Assert.AreEqual(1, sgroups.Count); Assert.AreEqual("DCM", sgroups[0].Subscript); }
public void TFASaltDisconnected() { Abbreviations factory = new Abbreviations(); IAtomContainer mol = Smi("c1ccccc1c1ccccc1.FC(F)(F)C(=O)O"); factory.Add("*C(F)(F)F CF3"); factory.Add("*C(=O)O CO2H"); factory.Add("FC(F)(F)C(=O)O TFA"); var sgroups = factory.Generate(mol); Assert.AreEqual(1, sgroups.Count); Assert.AreEqual("TFA", sgroups[0].Subscript); }
public void TFASaltConnected() { var factory = new Abbreviations(); var mol = Smi("FC(F)(F)C(=O)O"); factory.Add("*C(F)(F)F CF3"); factory.Add("*C(=O)O CO2H"); factory.Add("FC(F)(F)C(=O)O TFA"); var sgroups = factory.Generate(mol); Assert.AreEqual(2, sgroups.Count); for (int i = 0; i < 2; i++) { var sgroup = sgroups[i]; Assert.IsTrue(sgroup.Subscript.Contains("CF3") || sgroup.Subscript.Contains("CO2H")); } Assert.AreNotEqual(sgroups[0].Subscript, sgroups[1].Subscript); }