torchmd-cg

Installation

conda create -n torchmd_cg
conda activate torchmd_cg
conda install pytorch torchvision cudatoolkit=10.1 -c pytorch
conda install pyyaml ipython scikit-learn tqdm
pip install pytorch-lightning
pip install torchmd-cg

Usage

pip install moleculekit
conda install seaborn pandas jupyter

Check the jupyter notebook in the tutorial folder