public void TestMoleculeSet()
{
var list = new ChemObjectSet <IAtomContainer>
{
new AtomContainer(),
new AtomContainer()
};
var model = new ChemModel {
MoleculeSet = list
};
IChemModel roundTripped = CMLRoundTripTool.RoundTripChemModel(convertor, model);
var newList = roundTripped.MoleculeSet;
Assert.IsNotNull(newList);
Assert.AreEqual(2, newList.Count());
Assert.IsNotNull(newList[0]);
Assert.IsNotNull(newList[1]);
}
public void TestChemModel()
{
ChemModel model = new ChemModel();
var moleculeSet = new ChemObjectSet <IAtomContainer>();
var mol = new AtomContainer();
PseudoAtom atom = new PseudoAtom("N");
mol.Atoms.Add(atom);
moleculeSet.Add(mol);
model.MoleculeSet = moleculeSet;
IChemModel roundTrippedModel = CMLRoundTripTool.RoundTripChemModel(convertor, model);
var roundTrippedMolSet = roundTrippedModel.MoleculeSet;
Assert.IsNotNull(roundTrippedMolSet);
Assert.AreEqual(1, roundTrippedMolSet.Count);
IAtomContainer roundTrippedMolecule = roundTrippedMolSet[0];
Assert.IsNotNull(roundTrippedMolecule);
Assert.AreEqual(1, roundTrippedMolecule.Atoms.Count);
}
