Metadata-Version: 2.1
Name: MicrobeRX
Version: 0.1.4
Summary: MicrobeRX is A tool for enzymatic reaction-based metabolite prediction in the gut microbiome.
Author: GRONINGEN-MICROBIOME-CENTRE (Angel J. Ruiz-Moreno)
Author-email: <angel.j.ruiz.moreno@gmail.com>
Keywords: python,metabolite,prediction,microbiome,cheminformatics,metabolism
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Description-Content-Type: text/markdown
License-File: LICENSE


## Description

	**MicrobeRX is A tool for enzymatic reaction-based metabolite prediction in the gut microbiome.**

## Requirements

	MicrobeRX is reliant on a variety of academic software. The Jupyter Dock.yaml file contains all the tools and dependencies, but the following are some of the most noticeable:

	- rdkit
	- datamol
	- pyopenms
	- pubchempy
	- pandas
	- plotly
	- mols2grid
	- rxnMapper
	- ReactionDecoder

## Installation 
	```
	pip install MicrobeRX
	```

## License
	This tool is under GPL-3.0 license, see the LICENSE file for details.

## Disclaimer 

	This software is still under development and may contain bugs or errors. The developers do not guarantee the accuracy, completeness, or reliability of the software or its results. Use it at your own risk and discretion. The software is provided "as is" without any warranty of any kind, either express or implied, including but not limited to the warranties of merchantability, fitness for a particular purpose, and non-infringement. The developers are not liable for any damages, losses, or costs arising from the use of the software or its results.

## Citation

If you use this software or its results in your research, publication, or project, please cite it as follows:

	MicrobeRX: A tool for enzymatic reaction-based metabolite prediction in the gut microbiome DOI: 10.5281/zenodo.8207746
## Contact 
Please report bugs and feature requests through the Issue Tracker at

     https://github.com/GRONINGEN-MICROBIOME-CENTRE/MicrobeRX/issues

Help is also available through the mailing list

     https://github.com/GRONINGEN-MICROBIOME-CENTRE/MicrobeRX/discussions
