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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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change per residue integer charge check to total charge interger chec… #234

Closed rkretsch closed 2 years ago

rkretsch commented 2 years ago

…k so compatible with NA fixes #233

codecov-commenter commented 2 years ago

Codecov Report

Merging #234 (53cbe6d) into master (560a26c) will increase coverage by 0.15%. The diff coverage is 60.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #234      +/-   ##
==========================================
+ Coverage   64.06%   64.22%   +0.15%     
==========================================
  Files          30       30              
  Lines        7762     7762              
==========================================
+ Hits         4973     4985      +12     
+ Misses       2789     2777      -12
Impacted Files Coverage Δ
pdb2pqr/main.py 78.81% <60.00%> (-0.57%) :arrow_down:
pdb2pqr/biomolecule.py 71.59% <0.00%> (+0.14%) :arrow_up:
pdb2pqr/psize.py 57.64% <0.00%> (+5.09%) :arrow_up:

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intendo commented 2 years ago

@karinaliles does this also address #186?