Installation

BLUES is compatible with MacOSX/Linux with Python=3.6.

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=3.6
conda activate blues

Stable Releases

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

# Install OpenEye toolkits and related tools first
conda install -c openeye/label/Orion -c omnia oeommtools
conda install -c openeye openeye-toolkits

# Install necessary dependencies
conda install -c omnia -c conda-forge openmmtools=0.15.0 openmm=7.4.2 numpy cython

conda install -c mobleylab blues

Source Installation

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

git clone https://github.com/MobleyLab/blues.git ./blues
conda install -c omnia -c conda-forge openmmtools=0.15.0 openmm=7.4.2 numpy cython
conda install -c openeye/label/Orion -c omnia oeommtools
conda install -c openeye openeye-toolkits
pip install -e .

To validate your BLUES installation run the tests.

cd blues/tests
pytest -v -s