/// <summary>
/// Returns all the AtomContainer's of a ChemModel.
/// </summary>
public static IEnumerable <IAtomContainer> GetAllAtomContainers(IChemModel chemModel)
{
var moleculeSet = chemModel.Builder.NewAtomContainerSet();
if (chemModel.MoleculeSet != null)
{
moleculeSet.AddRange(chemModel.MoleculeSet);
}
if (chemModel.ReactionSet != null)
{
moleculeSet.AddRange(ReactionSetManipulator.GetAllMolecules(chemModel.ReactionSet));
}
return(MoleculeSetManipulator.GetAllAtomContainers(moleculeSet));
}
public void TestGetAllAtomContainers_IAtomContainerSet()
{
var list = MoleculeSetManipulator.GetAllAtomContainers(som);
Assert.AreEqual(2, list.Count());
}
/// <summary>
/// Returns all the AtomContainer's of a Reaction.
/// </summary>
/// <param name="set">the reaction set to get the molecules from</param>
/// <returns>a List containing the IAtomContainer objects in the IReactionSet</returns>
public static IEnumerable <IAtomContainer> GetAllAtomContainers(IReactionSet set)
{
return(MoleculeSetManipulator.GetAllAtomContainers(GetAllMolecules(set)));
}
