Predicted metabolites and their MS/MS spectra

Chemical structures and sampling frequencies of metabolites generated by DeepMet: `Generated molecules.csv.gz.' This file contains the canonical SMILES, exact mass, chemical formula, and sampling frequency for all of the generated molecules.

MS/MS spectra for generated metabolites sampled 5 or more times, predicted by CFM-ID 4.0: `CFM-ID predicted MS2 spectra.zip`. This file contains MS/MS spectra predicted in positive and negative ionization modes at three different collision energies.