public void TestMultipleEntryFields() { var filename = "NCDK.Data.MDL.test.sdf"; var ins = ResourceLoader.GetAsStream(filename); using (var reader = new EnumerableSDFReader(ins, CDK.Builder)) { var tor = reader.GetEnumerator(); tor.MoveNext(); IAtomContainer m = (IAtomContainer)tor.Current; Assert.AreEqual("553-97-9", m.GetProperty <string>("E_CAS")); tor.MoveNext(); m = tor.Current; Assert.AreEqual("120-78-5", m.GetProperty <string>("E_CAS")); } }
public void TestReadTitle() { var filename = "NCDK.Data.MDL.test.sdf"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); EnumerableSDFReader reader = new EnumerableSDFReader(ins, CDK.Builder); var etor = reader.GetEnumerator(); Assert.IsTrue(etor.MoveNext()); object obj = etor.Current; Assert.IsNotNull(obj); Assert.IsTrue(obj is IAtomContainer); Assert.AreEqual("2-methylbenzo-1,4-quinone", ((IAtomContainer)obj).Title); Assert.AreEqual(MDLV2000Format.Instance, reader.Format); reader.Close(); }
public void TestReadDataItems() { var filename = "NCDK.Data.MDL.test.sdf"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); EnumerableSDFReader reader = new EnumerableSDFReader(ins, CDK.Builder); var etor = reader.GetEnumerator(); Assert.IsTrue(etor.MoveNext()); object obj = etor.Current; Assert.IsNotNull(obj); Assert.IsTrue(obj is IAtomContainer); IAtomContainer m = (IAtomContainer)obj; Assert.AreEqual("1", m.GetProperty <string>("E_NSC")); Assert.AreEqual("553-97-9", m.GetProperty <string>("E_CAS")); reader.Close(); }