To comprehend the dataset, we used the 'Globally Harmonized System of Classification and Labelling of Chemicals' (GHS) proposed by the United Nations. The GHS classifies substances into 5 acute toxicity hazard categories based on LD50 values, when administered through either oral or dermal routes (please, see discussion in Supporting Information, Section S2). Compounds belonging to Categories 1 and 2 are usually fatal, Categories 3 and 4 are usually toxic, and Category 5 is usually safe. Considering the organic linker in MOFs, we would not want to use potentially fatal linkers, and would ideally want to use potentially safe linkers.