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")); }