Conformation generation and global minima search. In this study, we examined the performance of various conformation generation engines, including Auto3D, CREST, Balloon, and ETKDG (from RDKit), in generating conformations and identifying global minima. Table provides an overview of the number of conformations generated by each engine for the selected metabolites. In the case of QM results, the conformation generation process involved using ETKDG to initially generate conformations, followed by clustering and subsequent QM geometry optimization.