Metadata-Version: 2.1
Name: satumut
Version: 0.4.0
Summary: Study the effects of mutations on Protein-Ligand interactions
Home-page: https://github.com/etiur/satumut
Author: Ruite Xiang
Author-email: ruite.xiang@bsc.es
License: MIT
Keywords: protein engineering,bioinformatics,mutate proteins,simulations
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: Unix
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: Environment :: Console
Classifier: Development Status :: 1 - Planning
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE

| **About** | [![License](https://img.shields.io/badge/License-MIT-blue.svg)](LICENSE) [![Python](https://img.shields.io/badge/python-2.7%20-blue.svg)
| :------ | :------- |

# Satumut
`satumut` is a python package, wrappped around the [pmx package](https://github.com/deGrootLab/pmx) that performs saturated mutations on proteins to study their effects on protein-ligand interactions via [PELE simulations](http://www.nostrumbiodiscovery.com/pele.html).  

Given a position of a residue within a protein system:
1. it mutates to all the other 19 aminoacids by creating 19 PDbs
2. Then, it will create the files necessary for the PELE simulations the .yaml and the .sh files for each of the protein systems.

## Software requirements
* [numpy](https://numpy.org/)
* [scipy](https://www.scipy.org/)
* [matplotlib](https://matplotlib.org/)
* [pmx](https://pypi.org/project/pmx/)
* [seaborn](https://seaborn.pydata.org/)
* [fpdf](https://pyfpdf.readthedocs.io/en/latest/#installation)
* [biopython](https://biopython.org/wiki/Documentation)



