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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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Make IndexError more verbose in groups.py #103

Closed sobolevnrm closed 3 years ago

sobolevnrm commented 3 years ago

Made #97 easier to trouble-shoot.

codecov[bot] commented 3 years ago

Codecov Report

Merging #103 (272329d) into master (67039aa) will decrease coverage by 0.02%. The diff coverage is 50.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #103      +/-   ##
==========================================
- Coverage   72.41%   72.38%   -0.03%     
==========================================
  Files          24       24              
  Lines        4143     4146       +3     
==========================================
+ Hits         3000     3001       +1     
- Misses       1143     1145       +2
Impacted Files Coverage Δ
propka/group.py 76.21% <50.00%> (-0.17%) :arrow_down:

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speleo3 commented 3 years ago

IMHO, this should only be merged if #97 turns out to be a data problem, and not a bug in propka.

sobolevnrm commented 3 years ago

IMHO, this should only be merged if #97 turns out to be a data problem, and not a bug in propka.

That works for me. However, I imagine the same problem could occur if the protein has a gap in the backbone.