A package for DEER and PRE predictions based on molecular dynamics ensembles. Can be installed with pip.
Project description
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:
pip install DEERPREdict
or clone the repo:
git clone https://github.com/KULL-Centre/DEERpredict.git
cd DEERpredict
pip install -e .
The software requires Python 3.6+.
Documentation
Testing
Run all the tests in one go
cd DEERpredict
python -m pytest
or run single tests, e.g.
cd DEERpredict
python -m pytest tests/test_PRE.py::test_ACBP
python -m pytest tests/test_DEER.py::test_T4L
Authors
João M Martins (@joaommartins)
Kresten Lindorff-Larsen (@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
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for DEERPREdict-0.2.0-py2.py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 740916fb7c37299150780490ac7120f4d69a4345ec502299d77c71083b824e2a |
|
MD5 | bdbf916c4fd779fd758bf30f252788a5 |
|
BLAKE2b-256 | 0e78e4ee0a9b7e3361f719009f826208f469262ac43a5cef2a00ca5780cff802 |