Installation

GraphPro have dependencies with tree core libraries.

  • MDAnalisys > 2.4 is use to drive the extraction of the 3D and atom trajectory data.

  • PyTorch and PyG > 2.0 for geometrical learning

  • NetworkX > 3.0 for generic grpah manipulation utility

The installation of the packages is available for both pip and conda.

Pip

To intall the latest stable version with pip you can use:

pip install graphpro

Conda

If you rather use conda to setup your environment you can do:

conda install -c conda-forge graphpro