Predicted metabolites and their MS/MS spectra

Chemical structures and sampling frequencies of metabolites generated by DeepMet:- `generated-molecules-min_freq=0.csv.gz`: all unique chemical structures ever generated by DeepMet- `generated-molecules-min_freq=0.csv.gz`: same as above, but with any compounds overlaping with the Human Metabolome Database (HMDB) removed- `generated-molecules-min_freq=5.csv.gz`: all unique chemical structures ever generated by DeepMet at least 5 times- `generated-molecules-min_freq=5.csv.gz`: same as above, but with any compounds overlaping with the Human Metabolome Database (HMDB) removed

MS/MS spectra for generated metabolites sampled 5 or more times, in both positive and negative ionization modes:- `deepmet_cfmid4_zenodo.zip`: MS/MS spectra predicted by CFM-ID 4.0 (Wang et al., Anal. Chem. 2021).- `deepmet_fragnnet_zenodo.zip`: MS/MS spectra predicted by FraGNNet (Young*, Wang* et al., arXiv 2024).