Additionally, we highlight two different applications of the workflow. The first application is within computer-aided synthesis planning (CASP), where the workflow can be used to predict chemical selectivity and detect potential problems in a retrosynthetic route. This is demonstrated using experimental data from the work of Caputo et al. and a retrosynthetic route by Manifold from PostEra for the synthesis of Raltegravir. The workflow correctly predicts the reported reaction from the work of Caputo et al. by locating the highest MCA and MAA despite the two reactants having a total of 27 nucleophilic and 20 electrophilic sites. However, some of the steps in the retrosynthetic route by Manifold are found problematic suggesting that another route should be preferred.