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jensengroup / propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
http://propka.org
GNU Lesser General Public License v2.1
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Please make new release for PyPI #153

Closed aszilagyi closed 1 year ago

aszilagyi commented 1 year ago

The current release on PyPI has bugs that have since been fixed. E.g. the propka3 command ignores the window and grid settings.

sobolevnrm commented 1 year ago

I'll look into this. At a minimum, I'll need to fix #154 first.

sobolevnrm commented 1 year ago

Also #155.

sobolevnrm commented 1 year ago

This isn't actually fixed--I still need to submit the PyPI update.

sobolevnrm commented 1 year ago

Ta-da! https://pypi.org/project/propka/3.5.0/

aszilagyi commented 1 year ago

Great, thank you!