The ability to go from a structure and overall charge to a SMILES/RDKit mol object is useful in various cases. As mentioned above, one important application is the ability to make full use of the data deposited in the CSD by enabling the tools included in RDKit. This includes tools for chemical alterations of the complex and for setting up quantum chemical calculations which is useful in screening applications. Also, using the SMILES in combination with RDKits similarity searching or fragmentation schemes could be a step towards a synthetic accessibility tool for TMCs. The task of obtaining SMILES/RDKit mol objects from a structure is complicated by the chemistry associated with TMCs, including the many possible oxidation states and bonding patterns for transition metals.