In the regio-and stereochemistry assignment experiments, we employed a subset of selected molecules from the final HMDB dataset, accompanied by manually or computationally generated decoys for each comparative experiment. We chose a representative subset of the HMDB dataset by selecting molecules from the top clusters identified using the Butina clustering algorithm. This algorithm ensures that the cluster centroid is more similar than a given threshold to every other molecule in the cluster. A threshold of 0.4 was chosen because it encompassed around 50% of the molecules within the 15 largest clusters, and it included a total of 247 clusters covering all 848 molecules. We selected the largest or one of the largest from each cluster (in cases where the structure of the biggest molecule was too ri gid or showed little to no structural flexibility) to ensure a broad range of possible conformers within the conformational sampling used in the DFT calculation pipeline.