public void TestEthene()
{
var filename = "NCDK.Data.Ghemical.ethene.mm1gp";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new GhemicalMMReader(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(6, m.Atoms.Count);
Assert.AreEqual(5, m.Bonds.Count);
}
public void TestExample()
{
var testfile = "!Header mm1gp 100\n" + "!Info 1\n" + "!Atoms 6\n" + "0 6 \n" + "1 6 \n" + "2 1 \n"
+ "3 1 \n" + "4 1 \n" + "5 1 \n" + "!Bonds 5\n" + "1 0 D \n" + "2 0 S \n" + "3 0 S \n" + "4 1 S \n"
+ "5 1 S \n" + "!Coord\n" + "0 0.06677 -0.00197151 4.968e-07 \n"
+ "1 -0.0667699 0.00197154 -5.19252e-07 \n" + "2 0.118917 -0.097636 2.03406e-06 \n"
+ "3 0.124471 0.0904495 -4.84021e-07 \n" + "4 -0.118917 0.0976359 -2.04017e-06 \n"
+ "5 -0.124471 -0.0904493 5.12591e-07 \n" + "!Charges\n" + "0 -0.2\n" + "1 -0.2\n" + "2 0.1\n"
+ "3 0.1\n" + "4 0.1\n" + "5 0.1\n" + "!End";
var stringReader = new StringReader(testfile);
var reader = new GhemicalMMReader(stringReader);
var model = reader.Read(builder.NewChemModel());
reader.Close();
Assert.IsNotNull(model);
Assert.IsNotNull(model.MoleculeSet);
var som = model.MoleculeSet;
Assert.IsNotNull(som);
Assert.AreEqual(1, som.Count);
var m = som[0];
Assert.IsNotNull(m);
Assert.AreEqual(6, m.Atoms.Count);
Assert.AreEqual(5, m.Bonds.Count);
// test reading of formal charges
var a = m.Atoms[0];
Assert.IsNotNull(a);
Assert.AreEqual(6, a.AtomicNumber);
Assert.AreEqual(-0.2, a.Charge.Value, 0.01);
Assert.AreEqual(0.06677, a.Point3D.Value.X, 0.01);
}
