2. Largest fragment selection -Next, we used RDKit's rdMolStandardize.LargestFragmentChooser function to remove molecules where the CID contained a combination of compounds, most commonly a counterion. After this step, 11207.9 ± 3594.3 compounds were removed for the SD datasets (3.62% of the quantity at the previous filtering step), and 115.3 ± 110.3 for the DR datasets (7.83% compared to the previous step).