With a SMILES dataset of the TMCs present in the CSD, one can easily access various information of the TMCs. This includes key attributes of TMCs such as the oxidation state of the TM metal and the ligand coordination environments. We show the oxidation state of the TM for TMCs where we have valid SMILES for both the NBO and Hückel methods in Figure . Figure shows the TMC ligand coordination environments for the Hückel SMILES.