Metadata-Version: 2.1
Name: DEERPREdict
Version: 0.2.1
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
Author-email: giulio.tesei@bio.ku.dk
License: GPLv3
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
License-File: LICENSE
Requires-Dist: Cython
Requires-Dist: MDAnalysis
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: matplotlib
Requires-Dist: scipy
Requires-Dist: h5py
Requires-Dist: pyyaml
Requires-Dist: sphinx
Requires-Dist: recommonmark
Requires-Dist: pytest
Requires-Dist: sphinx-rtd-theme
Requires-Dist: sphinx-math-dollar
Requires-Dist: sphinx-markdown-tables

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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 3.6-3.9.

In case of dependency issues, consider installing FRETpredict in a new environment

```bash
  conda create -n myenv python=3.9 pip
  conda activate myenv
  pip install -e .
```

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
```

Authors
-------------

[Giulio Tesei (@gitesei)](https://github.com/gitesei)

[João M Martins (@joaommartins)](https://github.com/joaommartins)

[Micha BA Kunze (@mbakunze)](https://github.com/mbakunze)

[Ramon Crehuet (@rcrehuet)](https://github.com/rcrehuet)

[Kresten Lindorff-Larsen (@lindorff-larsen)](https://github.com/lindorff-larsen)


Article
-------------

Tesei G, Martins JM, Kunze MBA, Wang Y, Crehuet R, et al. (2021) 
DEER-PREdict: Software for efficient calculation of spin-labeling EPR and NMR data from conformational ensembles. 
PLOS Computational Biology 17(1): e1008551. [https://doi.org/10.1371/journal.pcbi.1008551](https://doi.org/10.1371/journal.pcbi.1008551)
