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 TestAccepts()
{
var reader = new InChIPlainTextReader(new StringReader(""));
Assert.IsTrue(reader.Accepts(typeof(IChemFile)));
reader.Close();
}
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 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);
}
