public void TestTaxols()
{
var filename = "NCDK.Data.ASN.PubChem.taxols.xml";
Trace.TraceInformation("Testing: " + filename);
int modelCount = 0;
IChemSequence set;
using (var ins = ResourceLoader.GetAsStream(filename))
using (var sr = new StreamReader(ins))
using (var reader = new EnumerablePCSubstancesXMLReader(sr, ChemObjectBuilder.Instance))
{
set = ChemObjectBuilder.Instance.NewChemSequence();
foreach (var obj in reader)
{
Assert.IsNotNull(obj);
Assert.IsTrue(obj is IChemModel);
set.Add((IChemModel)obj);
modelCount++;
}
}
Assert.AreEqual(77, modelCount);
IChemModel first = set[0];
Assert.AreEqual(63, ChemModelManipulator.GetAtomCount(first));
Assert.AreEqual(69, ChemModelManipulator.GetBondCount(first));
}
void AssertBondCount(int expectedBondCount, IChemObject chemObject)
{
if (expectedBondCount != -1)
{
if (chemObject is IChemFile)
{
Assert.AreEqual(expectedBondCount, ChemFileManipulator.GetBondCount((IChemFile)chemObject));
}
else if (chemObject is IChemModel)
{
Assert.AreEqual(expectedBondCount, ChemModelManipulator.GetBondCount((IChemModel)chemObject));
}
else if (chemObject is IAtomContainer)
{
Assert.AreEqual(expectedBondCount, ((IAtomContainer)chemObject).Bonds.Count);
}
else if (chemObject is IReaction)
{
Assert.AreEqual(expectedBondCount, ReactionManipulator.GetBondCount((IReaction)chemObject));
}
}
}