In the second step, all the possible isodesmic reactions were calculated. Two molecules were considered convertible if their chemical formula is same. This means the reactions in the dataset are of type A ↔ B. Once all the indices are collected for the reactions and saved in a csv file ("reactions.csv"), we computed the reaction energies and saved the results into multiple CSV files. Therefore, the creation of the datasets requires two steps: one to compute the indices of the reactants and products, and then to compute the reaction energies.