public static void PerceiveDativeBonds(IReaction reaction)
{
foreach (var mol in ReactionManipulator.GetAllMolecules(reaction))
{
AtomContainerManipulator.PerceiveDativeBonds(mol);
}
}
/// <summary>
/// get all Molecules object from a set of Reactions.
/// </summary>
/// <param name="set">The set of reaction to inspect</param>
/// <returns>The IAtomContanerSet</returns>
public static IChemObjectSet <IAtomContainer> GetAllMolecules(IReactionSet set)
{
var moleculeSet = set.Builder.NewAtomContainerSet();
foreach (var reaction in set)
{
var molecules = ReactionManipulator.GetAllMolecules(reaction);
foreach (var ac in molecules)
{
bool contain = false;
foreach (var atomContainer in moleculeSet)
{
if (atomContainer.Equals(ac))
{
contain = true;
break;
}
}
if (!contain)
{
moleculeSet.Add(ac);
}
}
}
return(moleculeSet);
}
public void TestGetAllMolecules_IReaction()
{
var builder = ChemObjectBuilder.Instance;
IReaction reaction = builder.NewReaction();
reaction.Reactants.Add(builder.NewAtomContainer());
reaction.Reactants.Add(builder.NewAtomContainer());
reaction.Reactants.Add(builder.NewAtomContainer());
reaction.Products.Add(builder.NewAtomContainer());
reaction.Products.Add(builder.NewAtomContainer());
Assert.AreEqual(5, ReactionManipulator.GetAllMolecules(reaction).Count());
}
