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