Installation¶

BLUES is compatible with MacOSX/Linux with Python>=3.5 (blues<1.1 still works with Python 2.7)

This is a python tool kit with a few dependencies. We recommend installing miniconda. Then you can create an environment with the following commands:

conda create -n blues python=3.5
source activate blues

Stable Releases¶

The recommended way to install BLUES would be to install from conda.

conda install -c mobleylab blues

Alternatively, you can install the latest development build. Development builds contain the latest commits/PRs not yet issued in a point release.

conda install -c mobleylab/label/dev blues

In order to use the SideChainMove class you will need OpenEye Toolkits and some related tools.

conda install -c openeye/label/Orion -c omnia oeommtools packmol
conda install -c openeye openeye-toolkits

Although we do NOT recommend it, you can also install directly from the source code.

git clone https://github.com/MobleyLab/blues.git
conda install -c omnia -c conda-forge openmmtools=0.15.0 openmm=7.2.2 numpy cython
pip install -e .

To validate your BLUES installation run the tests.

pip instal -e .[tests]
pytest -v -s