As previously described, we decided to sequentially sort the matched SMARTS patterns according to the number of heavy atom matches, the sum of atomic numbers of the heavy atom matches, and the DG strength associated with the SMARTS pattern. This gave results that were in line with Tomberg et al. , although, Figure . Example of the output from running the SMARTS pattern approach introduced by Tomberg et al. with the predicted reaction site marked in red. All sites with a SMARTS pattern match are highlighted with Atom ID and DG strength in kcal/mol. For more details on the matched SMARTS patterns see Table .