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BorgwardtLab / proteinshake

Protein structure datasets for machine learning.
https://proteinshake.ai
BSD 3-Clause "New" or "Revised" License
93 stars 7 forks source link

Dependency on rdkit-pypi prevents installation of version above 0.2.1 #272

Open luiswyss opened 4 months ago

luiswyss commented 4 months ago

When running pip install ProteinShake in an empty env, version 0.2.1 gets installed.

Forcing a higher version using pip install proteinshake==0.3.14, as well as installing from GitHub directly (pip install git+https://github.com/BorgwardtLab/proteinshake) fails because rdkit-pypi (which is a dependency) cannot be installed. (ERROR: No matching distribution found for rdkit-pypi>=2022.3.3)

The newer versions of rdkit can be installed through pip install rdkit. Is there a reason rdkit-pypi is required instead of rdkit? If not, I can submit a pull request.

timkucera commented 4 months ago

yes they changed the naming of the package... feel free to submit a PR, I will merge it then