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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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Resolve status of Parameters.hydrogen_bonds #179

Open speleo3 opened 11 months ago

speleo3 commented 11 months ago

Parameters.hydrogen_bonds is referenced (in unused functions) but not defined.

https://github.com/jensengroup/propka/blob/5a00d059b2c29dc514dd77ee4e214c2029f6f260/propka/version.py#L187

https://github.com/jensengroup/propka/blob/5a00d059b2c29dc514dd77ee4e214c2029f6f260/propka/group.py#L1408

This means that class version.SimpleHB and version.ElementBasedLigandInteractions are most likely not functional.

See also https://github.com/jensengroup/propka/issues/52