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 For all four files, the final column indicates whether the structure is also found in ChEMBL (v28). 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).