public void TestReading()
{
var filename = "NCDK.Data.ASN.PubChem.cid1.asn";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
PCCompoundASNReader reader = new PCCompoundASNReader(ins);
IChemFile cFile = (IChemFile)reader.Read(builder.NewChemFile());
reader.Close();
var containers = ChemFileManipulator.GetAllAtomContainers(cFile).ToReadOnlyList();
Assert.AreEqual(1, containers.Count);
Assert.IsTrue(containers[0] is IAtomContainer);
IAtomContainer molecule = containers[0];
Assert.IsNotNull(molecule);
// check atom stuff
Assert.AreEqual(31, molecule.Atoms.Count);
Assert.IsNotNull(molecule.Atoms[3]);
Assert.AreEqual("O", molecule.Atoms[3].Symbol);
Assert.IsNotNull(molecule.Atoms[4]);
Assert.AreEqual("N", molecule.Atoms[4].Symbol);
// check bond stuff
Assert.AreEqual(30, molecule.Bonds.Count);
Assert.IsNotNull(molecule.Bonds[3]);
Assert.AreEqual(molecule.Atoms[2], molecule.Bonds[3].Begin);
Assert.AreEqual(molecule.Atoms[11], molecule.Bonds[3].End);
// some extracted props
Assert.AreEqual("InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3",
molecule.GetProperty <string>(CDKPropertyName.InChI));
Assert.AreEqual("CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C", molecule.GetProperty <string>(CDKPropertyName.SMILES));
}
public void TestAccepts()
{
PCCompoundASNReader reader = new PCCompoundASNReader(new StringReader(""));
Assert.IsTrue(reader.Accepts(typeof(IChemFile)));
}
