We want to emphasize that while this deduplication strategy is a good default for most applications, it might be too strict for others as, for instance, open and closed forms of a framework will be counted as duplicates. Hence, this automatic deduplication can be disabled and customized in mofdscribe. Here we form the scaffold by breaking all so-called bridges. Bridges are edges (i.e., bonds) whose breakage leads to an increase in the number of connected components. Practically, those are usually coordinated solvents, hydrogen atoms, functional groups, or other terminal atoms. Note that this definition of scaffold is different from the one that has been used for (Bemis-Murcko) scaffold analysis of molecules. Therefore, fluorine, chlorine, or amine-functionalized structures would all be treated equally. d Also here we can remove the coloring to make, for instance, Ni-MOF-74-NH 2 equivalent to Mg-MOF-74-NH 2 . To simplify the identification of duplicates, we use the Weisfeiler-Lehmann test to convert graphs into a hash string. While this test does not guarantee isomorphism, we found the resulting computational advances drastically outweigh the lack of theoretical guarantees.