The full QM workflow is visualized in Figure . Molecules were prepared for QM calculation using several software packages. RDKit was used to strip salts and assign stereochemistry when possible. Unassigned stereocenters were assigned an arbitrary configuration if they were the only stereocenters present in a molecule. Unassigned diastereomers were rejected at this point. The most abundant tautomer and protomer were chosen using MoKa. [21] Molecules were only used in their charged form for the calculation if they were predicted to be at least 90% charged at physiological pH.