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
Contributors
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
DEERPREdict-0.1.9.tar.gz
(1.2 MB
view hashes)
Built Distribution
Close
Hashes for DEERPREdict-0.1.9-py2.py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 0c5769bf60ccde6559b5668c9c2b84e80b3551f1f3537f988f6415df39715744 |
|
MD5 | 7f9ba08d50e2abd97132f6f7ae2834b7 |
|
BLAKE2b-256 | 7459c7fe4f8a6e5d8fec33f4b072806503cf4fb52941cb9d317ffc2e2f12c3f6 |