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();
}
