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