Before performing a gas adsorption study, it is common practice to activate the adsorbent, resulting in a more porous structure as solvent molecules are removed. In the CSD, structures are often reported with solvent molecules still present inside the pores. Different research groups may synthesize the same material with different solvents or report crystal structures at different activation stages. For this reason, we computationally removed all the free and coordinated solvents using the algorithm provided with the original release of the CSD MOF subset. In particular, we only removed solvent molecules listed on a list of common molecules provided by the CSD API. This avoids the removal of (necessary) charge-counterbalancing ions, or even the removal of some parts of the crystal structure. After removing the solvent, we compute the primitive cell of the crystal structure using pymatgen and spglib (with a symmetry tolerance of 0.1). We then use the VESTA cutoffs for bond distances to construct a structure graph (see Figure ), in which every atom is a node and the edges are the bonds inferred using the VESTA cutoff heuristic. between the atoms (shown as blue nodes), thus making it robust against small changes in the atom positions or cell dimensions. Second, we use the Weisfeiler-Lehman algorithm to aggregate information about the neighborhood of each node and compute a characteristic fixed-length hash of the graph (more information in Figure of the Supporting Information). Comparing two graphs for identity then reduces to comparing their structure graph hash.