Installation

Requirements

PyKale requires a Python version 3.7 or above. Before installing pykale, you should

manually install PyTorch matching your hardware first,
if you will use APIs related to graphs, you need to manually install PyTorch Geometric first following its official instructions and matching your PyTorch installation, and
If RDKit will be used, you need to install it via conda install -c conda-forge rdkit.

Pip install

Install PyKale using pip for the stable version:

pip install pykale  # for the core API and examples

Install from source

Install from source for the latest version and/or development:

git clone https://github.com/pykale/pykale
cd pykale
pip install .  # for the core API and examples
pip install -e .[dev]  # editable install for developers including all dependencies

Tests

For local unit tests on all kale API, you need to have PyTorch, PyTorch Geometric, and RDKit installed (see the top) and then run pytest at the root directory:

pytest

You can also run pytest on individual module (see pytest documentation).