search

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

Missing N or O in AMD Group: Keep going #114

Closed speleo3 closed 3 years ago

speleo3 commented 3 years ago

Print a warning but don't fail if the N or O atoms are missing in an amide group.

Not sure if this is the best solution, but it's consistent with how other groups handle missing atoms (COOGroup, HISGroup).

Closes https://github.com/jensengroup/propka/issues/17

codecov[bot] commented 3 years ago

Codecov Report

Merging #114 (c68271d) into master (3937cb1) will decrease coverage by 0.04%. The diff coverage is 25.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #114      +/-   ##
==========================================
- Coverage   73.09%   73.04%   -0.05%     
==========================================
  Files          24       24              
  Lines        3958     3962       +4     
==========================================
+ Hits         2893     2894       +1     
- Misses       1065     1068       +3
Impacted Files Coverage Δ
propka/group.py 76.97% <25.00%> (-0.29%) :arrow_down:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 3937cb1...f028562. Read the comment docs.