public void TestAccepts()
{
SMILESWriter reader = new SMILESWriter(new StringWriter());
Assert.IsTrue(reader.Accepts(typeof(AtomContainer)));
Assert.IsTrue(reader.Accepts(typeof(ChemObjectSet <IAtomContainer>)));
}
public void TestWriteSMILESFile()
{
StringWriter stringWriter = new StringWriter();
IAtomContainer benzene = TestMoleculeFactory.MakeBenzene();
AddImplicitHydrogens(benzene);
SMILESWriter smilesWriter = new SMILESWriter(stringWriter);
smilesWriter.Write(benzene);
smilesWriter.Close();
Assert.IsTrue(stringWriter.ToString().Contains("C=C"));
}
public void TestWriteAromatic()
{
StringWriter stringWriter = new StringWriter();
IAtomContainer benzene = TestMoleculeFactory.MakeBenzene();
AddImplicitHydrogens(benzene);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(benzene);
Aromaticity.CDKLegacy.Apply(benzene);
SMILESWriter smilesWriter = new SMILESWriter(stringWriter);
var prop = new NameValueCollection();
prop["UseAromaticity"] = "true";
PropertiesListener listener = new PropertiesListener(prop);
smilesWriter.Listeners.Add(listener);
smilesWriter.CustomizeJob();
smilesWriter.Write(benzene);
smilesWriter.Close();
Assert.IsFalse(stringWriter.ToString().Contains("C=C"));
Assert.IsTrue(stringWriter.ToString().Contains("ccc"));
}