public void TestGuanine() { var filename = "NCDK.Data.InChI.guanine.inchi"; Trace.TraceInformation("Testing: ", filename); var ins = ResourceLoader.GetAsStream(filename); var reader = new InChIPlainTextReader(ins); var chemFile = reader.Read(builder.NewChemFile()); reader.Close(); Assert.IsNotNull(chemFile); Assert.AreEqual(1, chemFile.Count); var seq = chemFile[0]; Assert.IsNotNull(seq); Assert.AreEqual(1, seq.Count); var model = seq[0]; Assert.IsNotNull(model); var moleculeSet = model.MoleculeSet; Assert.IsNotNull(moleculeSet); var molecule = moleculeSet[0]; Assert.IsNotNull(molecule); Assert.AreEqual(11, molecule.Atoms.Count); Assert.AreEqual(12, molecule.Bonds.Count); }
public void TestChebi26120() { var ins = new StringReader("InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3"); var reader = new InChIPlainTextReader(ins); var chemFile = reader.Read(builder.NewChemFile()); reader.Close(); Assert.IsNotNull(chemFile); Assert.AreEqual(1, chemFile.Count); var seq = chemFile[0]; Assert.IsNotNull(seq); Assert.AreEqual(1, seq.Count); var model = seq[0]; Assert.IsNotNull(model); var moleculeSet = model.MoleculeSet; Assert.IsNotNull(moleculeSet); var molecule = moleculeSet[0]; Assert.IsNotNull(molecule); Assert.AreEqual(40, molecule.Atoms.Count); Assert.AreEqual(39, molecule.Bonds.Count); }
public void TestPlatinum() { var ins = new StringReader("InChI=1S/Pt"); var reader = new InChIPlainTextReader(ins); var chemFile = reader.Read(builder.NewChemFile()); reader.Close(); Assert.IsNotNull(chemFile); Assert.AreEqual(1, chemFile.Count); var seq = chemFile[0]; Assert.IsNotNull(seq); Assert.AreEqual(1, seq.Count); var model = seq[0]; Assert.IsNotNull(model); var moleculeSet = model.MoleculeSet; Assert.IsNotNull(moleculeSet); var molecule = moleculeSet[0]; Assert.IsNotNull(molecule); Assert.AreEqual(1, molecule.Atoms.Count); Assert.AreEqual(0, molecule.Bonds.Count); }