/// <summary>
/// Adds a new Molecule to the MoleculeSet inside a given ChemModel.
/// Creates a MoleculeSet if none is contained.
/// </summary>
/// <param name="chemModel">The ChemModel object.</param>
/// <returns>The created Molecule object.</returns>
public static IAtomContainer CreateNewMolecule(IChemModel chemModel)
{
// Add a new molecule either the set of molecules
IAtomContainer molecule = chemModel.Builder.NewAtomContainer();
if (chemModel.MoleculeSet != null)
{
IChemObjectSet <IAtomContainer> moleculeSet = chemModel.MoleculeSet;
for (int i = 0; i < moleculeSet.Count; i++)
{
if (moleculeSet[i].Atoms.Count == 0)
{
moleculeSet.RemoveAt(i);
i--;
}
}
moleculeSet.Add(molecule);
}
else
{
var moleculeSet = chemModel.Builder.NewAtomContainerSet();
moleculeSet.Add(molecule);
chemModel.MoleculeSet = moleculeSet;
}
return(molecule);
}
public virtual void TestRemoveAtomContainer_int()
{
IChemObjectSet <T> som = (IChemObjectSet <T>)NewChemObject();
T ac1 = NewContainerObject();
T ac2 = NewContainerObject();
som.Add(ac1);
som.Add(ac2);
som.RemoveAt(0);
Assert.AreEqual(1, som.Count);
Assert.AreEqual(ac2, som[0]);
}