For 41,355 complexes, we obtain a SMILES from each of the three methods. 29,053 of these (corresponding to 70 %) are completely identical across all three methods. These SMILES can be assigned a high level of confidence. When the SMILES do not exactly match it can be due to several things. The AC of the complex can differ, resulting in different SMILES. Most frequently the difference is in the metal-ligand bonds. Another possibility is that the ligand charges (and hence oxidation state of the metal) differ. For some ligands, multiple total ligand charges can result in chemically reasonable charge configurations (see e.g. TETCOK in Figure ). Thus, lack of agreement between SMILES does not necessarily mean that one (or all) of the SMILES are bad, but can also mean that multiple reasonable representations exist. Even if the ligand charges and AC matrix of the complex are identical across methods, the obtained SMILES can still be different due to different resonance forms. QAPWIP and HUVCUW (Figure ) are examples where the SMILES obtained from the fixed CSD SMILES approach and the Hückel approach are In Table we compare the three methods in pairs. Direct comparison of the SMILES results in >70% match for each of the three pairs. The pair with the highest percent-wise overlap is found for NBO(DFT)/Hückel, where 81% of the SMILES match. Considering only the highest amount of matching SMILES we find the CSD/Hückel pair to be the largest with 38,073 SMILES. Considering that these two methods of obtaining SMILES are completely different, these 38,073 SMILES can be assigned a high level confidence. When comparing the resonance forms of the same TMCs the number of equal SMILES increases only slightly across the three pairs. Finally, we compare the resonance forms after disconnecting the ligands from the TM (Disconnect-Resonance). This increases the number of SMILES matching with between 5k and 7k. These TMCs differ only in the coordination to the TM (and possibly ligand resonance structure) but have identical ligand charges and TM oxidation state.