InChIKeys to eliminate the presence of cases where reactions may have the same reactant and product but only differ by tautomerization. This was done to prevent possible data leakage by training on one tautomer while including another in the testing set. Secondly, only the minimum activation energy and its corresponding heat of reaction was listed for each reaction. This step is required because RGD1 contains multiple conformationally distinct TSs for many of the reactions.