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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
258 stars 58 forks source link

Remove logging abstraction to facilitate debugging and reduce bloat. #109

Closed sobolevnrm closed 3 years ago

sobolevnrm commented 3 years ago

Also performed minor delinting.

Fixes #108

codecov[bot] commented 3 years ago

Codecov Report

Merging #109 (e081bd5) into master (f3bbd80) will increase coverage by 0.03%. The diff coverage is 60.10%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #109      +/-   ##
==========================================
+ Coverage   73.27%   73.31%   +0.03%     
==========================================
  Files          24       24              
  Lines        3982     3987       +5     
==========================================
+ Hits         2918     2923       +5     
  Misses       1064     1064
Impacted Files Coverage Δ
propka/parameters.py 62.80% <21.73%> (+0.15%) :arrow_up:
propka/ligand_pka_values.py 26.08% <25.00%> (+3.55%) :arrow_up:
propka/coupled_groups.py 76.10% <28.57%> (+0.15%) :arrow_up:
propka/bonds.py 60.95% <30.00%> (+0.15%) :arrow_up:
propka/run.py 63.88% <33.33%> (-7.08%) :arrow_down:
propka/lib.py 65.71% <50.00%> (-2.50%) :arrow_down:
propka/version.py 63.70% <57.14%> (+0.27%) :arrow_up:
propka/group.py 77.26% <64.70%> (+0.03%) :arrow_up:
propka/hydrogens.py 15.76% <66.66%> (+0.46%) :arrow_up:
propka/molecular_container.py 92.59% <75.00%> (ø)
... and 6 more

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