As a note to the reader, single-step frameworks return up to k predictions for a single target. In other words, for each target, the framework provides up to k reactions. Within each framework, there is an internal ranking mechanism that indicates a preference for a given reaction over another. Thus, the first prediction given by the model is considered the "best" prediction. For the case study, k is taken to be 10, such as the top-10 predictions will be utilised for the evaluation metric per target in the test database, unless specified otherwise.