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AstraZeneca / chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
https://chemicalx.readthedocs.io
Apache License 2.0
700 stars 89 forks source link

Simplify installation #62

Closed cthoyt closed 9 months ago

cthoyt commented 2 years ago

This PR updates the pyproject.toml to tell build systems that torch needs to be available before installation so there's no issues with the torch_scatter. It switches from setup.py to a completely declarative setup in setup.cfg. At the same time, it switches to the standard src/ layout to work with this modern setup

Depends on

cthoyt commented 2 years ago

@benedekrozemberczki the point of this PR is to make it so torch can be an installation requirement (therefore is installed before trying to install any other requirements, namely torch_scatter)

Not sure why CI didn't run, though.