Previous work has been focused on extracting relevant molecular data for TMCs from the CSD. Vela et al. developed cell2mol which extracts information from the crystallographic data in the CSD needed to do quantum chemical calculations. This includes the connectivity and total charge of the molecules in the unit cell as well as the oxidation state of the metal. For a dataset consisting of mono-metallic species with eight different transition metals they were able to interpret 77% of them (with 95% of the interpretations being correct). Balcells and coworkers. have done extensive work to make TMC datasets from the CSD available . This includes graph representations of 60k mono-metallic closed shell TMCs with an overall charge of -1, 0 or 1 (tmQMg) . The connectivity in these graphs are based on natural bond orbital (NBO) analysis from density functional theory (DFT) calculations. Recently, this dataset with charge information for 30k ligands present in the TMCs of tmQMg also based on a NBO analysis (tmQMg-L) .