Molecular 2D descriptors. The dataset was described using a set of physiochemical descriptors calculated by RDKit (version 2022.09.01).( ) Any descriptor that showed a correlation greater than 95% with another descriptor was eliminated to avoid redundancy in the dataset. This resulted in 179 descriptors for the "auto" dataset and 180 descriptors for the larger "manual" dataset. The additional descriptor is "fr_C_S," which represents the number of thiocarbonyl groups. This descriptor was not eliminated from the larger dataset because it no longer showed a significant correlation with other descriptors. For a full list of the used descriptors, please see supporting information.