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
git clone https://github.com/KULL-Centre/DEERpredict.git
cd DEERpredict
python -m pytest
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