Installation

The installation of ChemicalX requires the presence of certain prerequisites. These are described in great detail in the installation description of PyTorch Geometric. Please follow the instructions laid out here. You might also take a look at the readme file of the ChemicalX repository. The torch-scatter binaries are provided for Python version <= 3.9.

PyTorch 1.10.0

To install the binaries for PyTorch 1.10.0, simply run

$ pip install torch-scatter -f https://pytorch-geometric.com/whl/torch-1.10.0+${CUDA}.html
$ pip install torchdrug
$ pip install chemicalx

where ${CUDA} should be replaced by either cpu, cu102, or cu111 depending on your PyTorch installation.

Updating the Library

The package itself can be installed via pip:

$ pip install chemicalx

Upgrade your outdated ChemicalX version by using:

$ pip install chemicalx --upgrade

To check your current package version just simply run:

$ pip freeze | grep chemicalx