Next, all trivial names present in the database were attempted to be resolved to valid SMILES strings. In Fig. , this amounts to the names acetylene, H2O and acetaldehyde. We followed six different resolving strategies, where we queried a BRENDA ligands download file whether the name is associated with an InChi or CHEBI key, and then resolved via InChi, CHEBI and the trivial name. InChi keys were directly turned into SMILES strings via RDKit, as well as sent as queries to Pubchem. CHEBI keys were resolved via Pubchem either via a direct name query, or a synonym query. Trivial names were resolved via Pubchem and Opsin. All returned results were standardized, and canonicalized using RDKit, and all unique entries kept. Therefore, for a single name, multiple SMILES strings may arise. We also tested tautomerization in RDKit but found several reactions where tautomerization was not helpful, so chose to remove it. In Fig. the SMILES strings C#C, O and CC=O were obtained for acetylene, H2O and acetaldehyde, respectively, where all names were resolved to a single SMILES string. The individual SMILES strings were combined to yield reaction SMILES, where all possible combinations were taken into account if one or more names were associated with several SMILES strings. In Fig. only a single reaction was obtained, namely C#C.O>>CC=O. We note that step 2 can yield multiple SMILES string for a molecule name if records differ in the queried databases. In that case, all options were further considered, leading to multiple reaction SMILES for a single entry. Multiple entries were pruned later after atom mapped SMILES strings were obtained, i.e. in step 6.