4. Neutralisation (removal of electric charges) -This step is achieved by adding or removing hydrogens for charged atoms. Only compounds that can be recorded with a formal charge of 0 are retained. Generally, compounds that cannot pass this threshold are difficult to transform into safe drugs, motivating our filtering procedure. After this step, 396.6 ± 94.4 compounds were removed for the SD datasets (0.15% of the quantity at the previous filtering step), and 3.9 ± 5.1 for the DR datasets (0.31% compared to the previous step).