public void TestContainsByID_IAtomContainerSet_IAtomContainer()
{
var relevantAtomContainer = builder.NewAtomContainer();
var atomContainerSet = builder.NewAtomContainerSet();
atomContainerSet.Add(relevantAtomContainer);
Assert.IsFalse(AtomContainerSetManipulator.ContainsByID(atomContainerSet, relevantAtomContainer.Id));
relevantAtomContainer.Id = "1";
Assert.IsTrue(AtomContainerSetManipulator.ContainsByID(atomContainerSet, relevantAtomContainer.Id));
}
/// <summary>
/// Gets a reaction from a ReactionSet by ID of any product or reactant. If several exist,
/// only the first one will be returned.
/// </summary>
/// <param name="reactionSet">The reactionSet to search in</param>
/// <param name="id">The id to search for.</param>
/// <returns>The Reaction or null;</returns>
public static IReaction GetReactionByAtomContainerID(IReactionSet reactionSet, string id)
{
foreach (var reaction in reactionSet)
{
if (AtomContainerSetManipulator.ContainsByID(reaction.Products, id))
{
return(reaction);
}
}
foreach (var reaction in reactionSet)
{
if (AtomContainerSetManipulator.ContainsByID(reaction.Reactants, id))
{
return(reaction);
}
}
return(null);
}