Esempio n. 1
0
        public void TestMethanol()
        {
            var filename = "NCDK.Data.CTX.methanol_with_descriptors.ctx";

            Trace.TraceInformation("Testing: " + filename);
            var ins      = ResourceLoader.GetAsStream(filename);
            var reader   = new CTXReader(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);
            Assert.AreEqual(1, moleculeSet.Count);

            var container = moleculeSet[0];

            Assert.IsNotNull(container);
            Assert.AreEqual(6, container.Atoms.Count, "Incorrect atom count.");
            Assert.AreEqual(5, container.Bonds.Count);

            Assert.AreEqual("Petra", container.Id);

            Assert.IsNotNull(container.Title);
            Assert.AreEqual("CH4O", container.Title);
        }
Esempio n. 2
0
        public void TestAccepts()
        {
            var reader = new CTXReader(new StringReader(""));

            Assert.IsTrue(reader.Accepts(typeof(IChemFile)));
        }