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);
}
