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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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Removal of PROPKA input #100

Closed IAlibay closed 3 years ago

IAlibay commented 3 years ago

Fixes #99

Changes made in this PR:

To do:

codecov[bot] commented 3 years ago

Codecov Report

Merging #100 (14d2f4f) into master (9dfd87a) will increase coverage by 0.86%. The diff coverage is 50.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #100      +/-   ##
==========================================
+ Coverage   72.41%   73.27%   +0.86%     
==========================================
  Files          24       24              
  Lines        4143     3982     -161     
==========================================
- Hits         3000     2918      -82     
+ Misses       1143     1064      -79
Impacted Files Coverage Δ
propka/atom.py 77.12% <ø> (+2.23%) :arrow_up:
propka/conformation_container.py 84.95% <ø> (+1.40%) :arrow_up:
propka/group.py 77.22% <ø> (+0.84%) :arrow_up:
propka/input.py 96.15% <ø> (+33.50%) :arrow_up:
propka/lib.py 68.21% <0.00%> (-4.82%) :arrow_down:
propka/output.py 56.61% <ø> (-5.11%) :arrow_down:
propka/run.py 70.96% <ø> (+2.39%) :arrow_up:
propka/molecular_container.py 92.59% <100.00%> (+1.28%) :arrow_up:
... and 1 more

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