Metadata-Version: 2.4
Name: mdpath
Version: 1.0.3
Summary: MD signal transduction calculation
Author-email: Niklas Piet Doering and Marvin Taterra <niklas.piet.doering@fu-berlin.de>
License: MIT
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: MDAnalysis>=2.7.0
Requires-Dist: pandas
Requires-Dist: scikit-learn
Requires-Dist: networkx
Requires-Dist: scipy
Requires-Dist: biopython
Requires-Dist: tqdm
Requires-Dist: seaborn
Requires-Dist: nglview
Requires-Dist: pillow
Requires-Dist: numpy-stl
Provides-Extra: test
Requires-Dist: pytest>=6.1.2; extra == "test"
Requires-Dist: pytest-runner; extra == "test"
Requires-Dist: pytest-mock>=3.14.0; extra == "test"
Dynamic: license-file

mdpath
==============================
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![MDPath_example_figure](docs/_static/images/spline_visualization.png)


MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral angle movements throughout an MD simulation.  

https://mdpath.readthedocs.io

## Instalation

MDPath can be easily installed using pip

    pip install mdpath

All dependencies are automatically installed along with the package.

## Usage

MDPath can be accesed from the comandline.
Acces this command to get an overview of all availible flags:
    
    mdpath -h

For a detailed description of the available options and outputs, see:
https://mdpath.readthedocs.io

### Citing this work
When using this tool for your research please reference this article:

Doering, N. P., Taterra, M., Bermúdez, M., & Wolber, G. (2025). MDPath: Unraveling allosteric communication paths of drug targets through molecular dynamics simulations. Journal of Chemical Information and Modeling. [https://doi.org/10.1021/acs.jcim.5c01590](https://doi.org/10.1021/acs.jcim.5c01590) 

### Copyright

Copyright (c) 2024, Niklas Piet Doering and Marvin Taterra


#### Acknowledgements
 
Project based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.1.
