Descriptors are calculated using a variety of methods. The input structure is first optimized at the GFN2-xTB level of theory. Atom-centered charges and the global electrophilicity index is computed at the GFN2-xTB level of theory, and the Fukui indices are computed using CM5 charges at the GFN1-xTB level of theory (as described in the Fukui index workflow). Cheminformatic descriptors are computed with Mordred through Jackson Burns's mordred-community package.