public void TestMoleculeTwo() { var filename = "NCDK.Data.HIN.molecule2.hin"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); var reader = new HINReader(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 som = model.MoleculeSet; Assert.IsNotNull(som); Assert.AreEqual(1, som.Count); var m = som[0]; Assert.IsNotNull(m); Assert.AreEqual(37, m.Atoms.Count); // AreEqual(?, m.Bonds.Count); }
public void TestAromaticRingsLine() { var filename = "NCDK.Data.HIN.bug2984581.hin"; var ins = ResourceLoader.GetAsStream(filename); var reader = new HINReader(ins); var content = reader.Read(builder.NewChemFile()); reader.Close(); var cList = ChemFileManipulator.GetAllAtomContainers(content).ToReadOnlyList(); Assert.AreEqual(1, cList.Count); }
public void TestIsConnectedFromHINFile() { var filename = "NCDK.Data.HIN.connectivity1.hin"; var ins = ResourceLoader.GetAsStream(filename); var reader = new HINReader(ins); var content = reader.Read(builder.NewChemFile()); reader.Close(); var cList = ChemFileManipulator.GetAllAtomContainers(content).ToReadOnlyList(); var ac = cList[0]; Assert.AreEqual(57, ac.Atoms.Count); Assert.AreEqual(59, ac.Bonds.Count); }
public void TestReadAromaticRingsKeyword() { var filename = "NCDK.Data.HIN.arorings.hin"; var ins = ResourceLoader.GetAsStream(filename); var reader = new HINReader(ins); var content = reader.Read(builder.NewChemFile()); reader.Close(); var cList = ChemFileManipulator.GetAllAtomContainers(content).ToReadOnlyList(); Assert.AreEqual(1, cList.Count); var mol = cList[0]; Assert.IsTrue(mol.Atoms[0].IsAromatic); Assert.IsTrue(mol.Atoms[2].IsAromatic); Assert.IsTrue(mol.Atoms[3].IsAromatic); Assert.IsTrue(mol.Atoms[5].IsAromatic); Assert.IsTrue(mol.Atoms[4].IsAromatic); Assert.IsTrue(mol.Atoms[1].IsAromatic); Assert.IsTrue(mol.Atoms[7].IsAromatic); Assert.IsTrue(mol.Atoms[12].IsAromatic); Assert.IsTrue(mol.Atoms[11].IsAromatic); Assert.IsTrue(mol.Atoms[10].IsAromatic); Assert.IsTrue(mol.Atoms[9].IsAromatic); Assert.IsTrue(mol.Atoms[8].IsAromatic); // make sure that only the phenyl C's were marked as aromatic foreach (var atom in mol.Atoms) { if (atom.Symbol.Equals("C")) { Assert.IsTrue(atom.IsAromatic, $"{atom.Symbol} (index {mol.Atoms.IndexOf(atom)}) was wrongly marked as aromatic"); } } }