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plinder-org / plinder

Protein Ligand INteraction Dataset and Evaluation Resource
https://plinder.sh
Apache License 2.0
140 stars 8 forks source link

Fix PyPI publish #45

Closed tjduigna closed 3 weeks ago

tjduigna commented 3 weeks ago

PyPI doesn't like git refs in the dependency list for plinder. This PR isolates the git ref dependencies to a requirements_data.txt, updates the contribution docs to reflect the details for working on plinder.data, and ensures the dockerfiles/main/Dockerfile installs the dependencies in requirements_data.txt.

tjduigna commented 3 weeks ago

We should move requirements_data.txt to an optional dependency block in pyprojec.toml e.g. [git] or something, to make these dependencies easier to manage.