Struble et al. compared the top one, two, and three predictions of the WLN-based method, which predicts a reaction probability for each atom, to those of RegioSQM18 and found success rates of 85.0-95.7% for WLN, compared to 79.7-93.3% for RegioSQM18. However, this approach does not consider the differences in the reaction probabilities (in the case of WLN) nor relative energies of the protonated isomers (in the case of RegioSQM). For example, a top-2 prediction would be correct even if the second reaction probability is extremely low, like for instance 98% and 6% for the first and second position, and similarly for protonated isomers with relative energies of 0 and 15 kcal/mol for RegioSQM. Conversely, a top-1 prediction would be considered incorrect even if the top two reaction probabilities are 99% and 98%, and the reaction is observed to occur at the site with a 98% reaction probability. Or, in the case of RegioSQM, if the reaction is observed to occur at a site where the corresponding isomer is 0.2 kcal/mol higher than the isomer with the lowest energy. Instead, we therefore define a correct WLN prediction if the observed reaction site has a reactivity score that is within 15% of the highest score, and a semi-correct otherwise as long as the prediction probability is >5% (the cutoff the authors used to classify non-reactive atoms). With these definitions, and without considering tautomers, the number of correct and incorrect WLN-based predictions are 477 and 32, respectively, compared to 485 and 21 for RegioSQM20* ("FF optimization" entry in Table , i.e. without considering tautomers). This corresponds to a success rate of 89.1% and 90.7% for WLN and RegioSQM20*, respectively, while the corresponding failure rates are 6.0% and 3.9% (Table ). For comparison the success and failure rates for RegioSQM20 with tautomers are 92.7% and 3.4%, respectively.