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); }