msbuddy 0.1.0

Bottom-up MS/MS interrogation-based molecular formula annotation for mass spectrometry data.

msbuddy

msbuddy is a tool developed for de novo molecular formula annotation in mass spectrometry-based small molecule analysis.

Python API

Installation

msbuddy is available on PyPI, you can install it via pip:

pip install msbuddy

Usage

Command-line Interface

msbuddy --input input_file.mgf --output output_folder

msbuddy --help

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

License

This work is licensed under the MIT license.

Dependency

This project's environment is maintained by conda, install it first, and type in the following to create the environment:

conda env create -f environment.yml -n msbuddy

Alternatively, you can use the following command to update the environment based on the specifications in the YML file:

conda env update -f environment.yml -n msbuddy