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");
}
}
}
