public void TestAromaticBondType4()
{
IAtomContainer benzene = TestMoleculeFactory.MakeBenzene();
foreach (var atom in benzene.Atoms)
{
atom.IsAromatic = true;
}
foreach (var bond in benzene.Bonds)
{
bond.IsAromatic = true;
}
StringWriter writer = new StringWriter();
MDLV2000Writer mdlWriter = new MDLV2000Writer(writer);
mdlWriter.Write(benzene);
mdlWriter.Close();
Assert.IsTrue(writer.ToString().IndexOf("1 2 1 0 0 0 0") != -1);
writer = new StringWriter();
mdlWriter = new MDLV2000Writer(writer);
var prop = new NameValueCollection
{
["WriteAromaticBondTypes"] = "true"
};
PropertiesListener listener = new PropertiesListener(prop);
mdlWriter.Listeners.Add(listener);
mdlWriter.CustomizeJob();
mdlWriter.Write(benzene);
mdlWriter.Close();
Assert.IsTrue(writer.ToString().IndexOf("1 2 4 0 0 0 0") != -1);
}
public void TestForce2DCoordinates()
{
StringWriter writer = new StringWriter();
IAtomContainer molecule = builder.NewAtomContainer();
IAtom atom = builder.NewAtom("C");
atom.Point2D = new Vector2(1.0, 2.0);
atom.Point3D = new Vector3(3.0, 4.0, 5.0);
molecule.Atoms.Add(atom);
MDLV2000Writer mdlWriter = new MDLV2000Writer(writer);
var prop = new NameValueCollection
{
["ForceWriteAs2DCoordinates"] = "true"
};
PropertiesListener listener = new PropertiesListener(prop);
mdlWriter.Listeners.Add(listener);
mdlWriter.CustomizeJob();
mdlWriter.Write(molecule);
mdlWriter.Close();
string output = writer.ToString();
// the current behavior is that if both 2D and 3D coordinates
// are available, the 3D is outputed, and the 2D not
Assert.IsTrue(output.Contains("1.0"));
Assert.IsTrue(output.Contains("2.0"));
}
