Installation

Third Parties Requirements

• Schrodinger > 2016

• Pele > 1.5

Conda(Recommended)

conda create --name msm_pele python=3.6

source activate msm_pele

conda install -c NostrumBioDiscovery msm_pele

change schrodinger & PELE constants path on your machine under site-packages/msm_pele/constants.py

Pypi

pip install msm_pele

change schrodinger & PELE constants path on your machine under site-packages/msm_pele/constants.py

Source Code

git clone https://github.com/NostrumBioDiscovery/msm_pele.git

python MSM_PELE/setup.py install

change schrodinger & PELE constants path on your machine under site-packages/msm_pele/constants.py

Update latest changes from Github Code (once already installed)

cd MSM_FOLDER
cp constants.py ../save_loc/
git stash
git pull origin master
cp ../save_loc/constants.py .

If you do not want to copy the constants.py every time you can add your machine paths there and pull request to the repository.