Fig. 3. Schematic representation of the thermodynamic curation of the metabolites in Yeast8.

After excluding the pseudometabolites and ACP-containing proteins to which a concrete chemical structure cannot be assigned, the SMILES were generated or collected for the rest of the metabolites. Then, using the SMILES, each metabolite was decomposed into known functional groups. Finally, the standard free Gibbs energy of formation was estimated using the free Gibbs energy of formation of the groups that constitute each molecule. ACP acyl carrier protein, GCM group-contribution method, SMILES simplified molecular input line entry system.