Metadata-Version: 2.1
Name: DEERPREdict
Version: 0.1.8
Summary: A package for DEER and PRE predictions based on molecular dynamics ensembles. Can be installed with pip.
Home-page: https://github.com/KULL-Centre/DEERpredict
Author: João M Martins, Micha BA Kunze, Ramon Crehuet and Giulio Tesei
License: GPLv3
Description: [![Build Status](https://travis-ci.com/KULL-Centre/DEERpredict.svg?branch=master)](https://travis-ci.com/KULL-Centre/DEERpredict)
        [![Documentation Status](https://readthedocs.org/projects/deerpredict/badge/?version=latest)](https://deerpredict.readthedocs.io)
        [![DOI](https://zenodo.org/badge/217526987.svg)](https://zenodo.org/badge/latestdoi/217526987)
        
        DEER-PREdict
        ===========
        
        Overview
        --------
        
        A package for double electron-electron resonance (DEER) and paramagnetic relaxation enhancement (PRE) predictions from molecular dynamics ensembles.
        
        Installation
        ------------
        
        To install DEER-PREdict, use the [PyPI package](https://pypi.org/project/DEERPREdict):
        
        ```bash
          pip install DEERPREdict
        ```
        
        or clone the repo:
        
        ```bash
          git clone https://github.com/KULL-Centre/DEERpredict.git
          cd DEERpredict
        
          pip install -e . 
        ```
        
        The software requires Python 3.6+.
            
        Documentation
        -------------
        
        [![Documentation Status](https://readthedocs.org/projects/deerpredict/badge/?version=latest&style=for-the-badge)](https://deerpredict.readthedocs.io)
        
        
        Testing
        -------
        
        Run all the tests in one go
        
        ```bash
          cd DEERpredict
        
          python -m pytest
        ```
        or run single tests, e.g.
        
        ```bash
          cd DEERpredict
        
          python -m pytest tests/test_PRE.py::test_ACBP
          python -m pytest tests/test_DEER.py::test_T4L
        ```
        
        Contributors
        -------------
        
        [João M Martins (@joaommartins)](https://github.com/joaommartins)
        
        [Micha BA Kunze (@mbakunze)](https://github.com/mbakunze)
        
        [Ramon Crehuet (@rcrehuet)](https://github.com/rcrehuet)
        
        [Giulio Tesei (@gitesei)](https://github.com/gitesei)
        
        
Platform: UNKNOWN
Classifier: Environment :: Console
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: GNU General Public License (GPL)
Description-Content-Type: text/markdown
