Compared to previous work by Tomberg et al. , our workflow is considerably more compute-intensive to run, since (semi-empirical) QM calculations are performed. Yet, we are able to perform predictions on all molecules, not only on molecules for which there is pre-computed data for all the relevant C-H bonds. This is especially relevant when making predictions on molecules that were not part of the dataset used for the method development, as highlighted in subsection 4.2. Even though data for all relevant C-H bonds from over 150 molecules were pre-computed, the resulting molecular patterns are very specific and the approach does not generalize well.