Finally, we made the same comparison using the full versions of the data sets. The results are shown in Supplementary material, Fig. . It can be clearly seen that the difference between different versions of the data sets is much greater than between different SP using the same data sets. Thus, it can be concluded that QSRR-based comparisons of SP should be made using exactly the same data sets and should be made very carefully. Generally speaking, our results do not confirm the claims that the QSRR with a diverse set of MD (including topological ones) is a truly informative method that allows characterizing SP. In many cases (for example, in the work ) the reproducibility is not checked, the data set is not equal for different SP and it can easily result in misleading conclusions.