In the HiPRGen package (see Code Availability), we implement a number of filters that remove undesirable species. These filters take as input an object containing information about a molecule, including its species, coordinates, charge, spin multiplicity, partial charges, connectivity, and thermodynamics. Each filter, based on this information, can discard the molecule or pass it onto the next filter. For terminal filters, if the molecule passes, then it is included in the final filtered set S f iltered . For this work, the following molecules were filtered out: