This is a pre-release version. There may be unannounced changes to the API and datasets. We expect some bugs as well, please open an issue if you find one.

ProteinShake can be installed through PyPi:

pip install proteinshake

To get the most recent developer version:

pip install git+


Depending on which frameworks you choose to work with, you additionally need to install any of the following. Please follow their installation instructions.

PyTorch, DGL, PyG, TensorFlow, JAX, NetworkX, NumPy