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 use pip:
pip install DEERPREdict
or clone the repo:
git clone https://github.com/KULL-Centre/DEERpredict.git
cd DEERpredict
pip install -e .
Documentation
Testing
cd DEERpredict
python -m pytest
Contributors
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