msbuddy - Python packge & Command-line tool

We have now released msbuddy as a Python package and a command-line tool.

msbuddy: https://github.com/Philipbear/msbuddy

msbuddy documentation: https://msbuddy.readthedocs.io/en/latest

msbuddy is also available as a workflow on GNPS2.

   

Note: msbuddy is newly developed for flexible molecular formula analysis with refined algorithmic design and model training. msbuddy will be actively updated, and BUDDY is now archived due to the restriction of usage on different operating systems. We aim to provide a more customizable and more accurate solution.

Citation

S. Xing et al. BUDDY: molecular formula discovery via bottom-up MS/MS interrogation. Nature Methods 2023. DOI: 10.1038/s41592-023-01850-x