Since the structure graph does not directly depend on the exact atomic positions, structures with slightly different atomic positions (e.g., conformers) will share the same structure graph. While a check for graph-isomorphism would be the formally exact way to check for duplicated structure graphs, this can be computationally intensive, or even prohibitive, for large structure graphs as they are common for MOFs. Therefore, we use Weisfeiller-Lehman 46 hashes of different versions of the structure graphs (Figure ), corresponding to increasingly tight definitions of duplication.