The tmQMg dataset consists of 60,799 TMCs with both the deposited CSD structure and a DFT optimized structure available. For the DFT/NBO method we are able obtain 46,190 valid RDKit parsable SMILES. For the Hückel/distance method we are able to obtain 59,878 valid RDKit parsable SMILES using the DFT optimized structures and 59,893 RDKit parsable SMILES using the CSD deposited structures. Lastly, using the sanitization procedure for the CSD SMILES we obtain 53,320 RDKit parsable SMILES. For the Hückel SMILES, the majority of the cases where we do not obtain a SMILES contain some kind of boron hydride structure (Figure ). Proper description of these complexes requires 3-center 2-electron bonds, which is not currently possible and these complexes will generally fail in all approaches due to the high valence of boron. The DFT/NBO method returned the lowest number of SMILES which is mostly due to all necessary ligand information not being available for ≈ 8k complexes. As stated by Kneiding et al. some ligands are discarded based on the results of the DFT calculations. For the remaining complexes, a solution could not be found that would satisfy the given AC, ligand charges and possible atomic valence combinations. Approximately 4k of the complexes in the tmQMg dataset did not have a SMILES available from the CSD API and thus cannot be run through our fixing procedure. The remaining ≈ 4k SMILES missing are from mol objects that cannot be sanitized even after the above described fixes have been implemented.