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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Fix incorrect integer charge check. #266

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Fixes #264.

codecov[bot] commented 2 years ago

Codecov Report

Merging #266 (5c83d9f) into master (77a4731) will increase coverage by 0.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #266   +/-   ##
=======================================
  Coverage   64.07%   64.08%           
=======================================
  Files          30       30           
  Lines        7753     7754    +1     
=======================================
+ Hits         4968     4969    +1     
  Misses       2785     2785
Impacted Files Coverage Δ
pdb2pqr/main.py 78.87% <100.00%> (+0.05%) :arrow_up:

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