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)));
}
