private string GetAsString(IAtomContainer mol) { StringWriter stringWriter = new StringWriter(); PDBWriter writer = new PDBWriter(stringWriter); writer.WriteMolecule(mol); writer.Close(); return(stringWriter.ToString()); }
public void WriteAsATOM() { IAtomContainer mol = SingleAtomMolecule(); StringWriter stringWriter = new StringWriter(); PDBWriter writer = new PDBWriter(stringWriter); writer.IOSettings["WriteAsHET"].Setting = "false"; writer.WriteMolecule(mol); writer.Close(); string asString = stringWriter.ToString(); Assert.IsTrue(asString.IndexOf("ATOM") != -1); }
public void MolfactoryRoundtripTest() { IAtomContainer original = TestMoleculeFactory.MakePyrrole(); SetCoordinatesToZero(original); StringWriter stringWriter = new StringWriter(); PDBWriter writer = new PDBWriter(stringWriter); writer.WriteMolecule(original); writer.Close(); string output = stringWriter.ToString(); PDBReader reader = new PDBReader(new StringReader(output)); var chemFile = reader.Read(builder.NewChemFile()); reader.Close(); IAtomContainer reconstructed = chemFile[0][0].MoleculeSet[0]; Assert.AreEqual(original.Atoms.Count, reconstructed.Atoms.Count); Assert.AreEqual(original.Bonds.Count, reconstructed.Bonds.Count); }