The reactions and resulting templates were hashed individually following a hashing scheme developed by the authors inspired by the reaction InChI (Figure ). This was also used to identify duplicate reactions and templates and can be used as an identifier for database lookups. The reactants and products are converted to a RDKit mol objects in without separation of the individual species. Conversion to InChI for the reactants and products respectively is carried out in RDKit. This is order invariant and overcomes the issue of having multiple SMILES representing the same molecular structure. The resulting InChIs are concatenated and hashed.