public void WriteCustomTitle()
{
var builder = CDK.Builder;
var mol = builder.NewAtomContainer();
var atom = builder.NewAtom();
atom.Symbol = "C";
atom.ImplicitHydrogenCount = 4;
atom.Point3D = new Vector3(0.5, 0.5, 0.1);
mol.Atoms.Add(atom);
using (var sw = new StringWriter())
{
using (var mdlw = new MDLV3000Writer(sw))
{
var sdfWriterProps = new NameValueCollection
{
[MDLV2000Writer.OptProgramName] = "FakeNews"
};
mdlw.Listeners.Add(new PropertiesListener(sdfWriterProps));
mdlw.CustomizeJob();
mdlw.Write(mol);
}
Assert.IsTrue(sw.ToString().Contains("FakeNews", StringComparison.Ordinal));
}
}
private string WriteToStr(IAtomContainer mol)
{
var sw = new StringWriter();
using (var mdlw = new MDLV3000Writer(sw))
{
mdlw.Write(mol);
}
return(sw.ToString());
}
public void WriteDimensionField3D()
{
var builder = CDK.Builder;
var mol = builder.NewAtomContainer();
var atom = builder.NewAtom();
atom.Symbol = "C";
atom.ImplicitHydrogenCount = 4;
atom.Point3D = new Vector3(0.5, 0.5, 0.1);
mol.Atoms.Add(atom);
var sw = new StringWriter();
using (var mdlw = new MDLV3000Writer(sw))
{
mdlw.Write(mol);
}
Assert.IsTrue(sw.ToString().Contains("3D"));
}
