public void TestReading() { var filename = "NCDK.Data.ASN.PubChem.cid1145.xml"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); PCCompoundXMLReader reader = new PCCompoundXMLReader(ins); IAtomContainer molecule = (IAtomContainer)reader.Read(builder.NewAtomContainer()); reader.Close(); Assert.IsNotNull(molecule); // check atom stuff Assert.AreEqual(14, molecule.Atoms.Count); Assert.AreEqual("O", molecule.Atoms[0].Symbol); Assert.AreEqual(-1, molecule.Atoms[0].FormalCharge); Assert.AreEqual("N", molecule.Atoms[1].Symbol); Assert.AreEqual(1, molecule.Atoms[1].FormalCharge); // check bond stuff Assert.AreEqual(13, molecule.Bonds.Count); Assert.IsNotNull(molecule.Bonds[3]); // coordinates Assert.IsNull(molecule.Atoms[0].Point3D); var npoint = molecule.Atoms[0].Point2D; Assert.IsNotNull(npoint); var point = npoint.Value; Assert.AreEqual(3.7320508956909, point.X, 0.00000001); Assert.AreEqual(0.5, point.Y, 0.00000001); }
public void TestReading3DCoords() { var filename = "NCDK.Data.ASN.PubChem.cid176.xml"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); PCCompoundXMLReader reader = new PCCompoundXMLReader(ins); IAtomContainer molecule = (IAtomContainer)reader.Read(builder.NewAtomContainer()); reader.Close(); Assert.IsNotNull(molecule); // check atom stuff Assert.AreEqual(8, molecule.Atoms.Count); Assert.IsNull(molecule.Atoms[0].Point2D); var npoint = molecule.Atoms[0].Point3D; Assert.IsNotNull(npoint); var point = npoint.Value; Assert.AreEqual(-0.9598, point.X, 0.0001); Assert.AreEqual(1.5616, point.Y, 0.0001); Assert.AreEqual(1.8714, point.Z, 0.0001); }
public void TestAccepts() { PCCompoundXMLReader reader = new PCCompoundXMLReader(new StringReader("")); Assert.IsTrue(reader.Accepts(typeof(IAtomContainer))); }