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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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Add alternate name for serine atom and some output for troubleshooting charge issues #271

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Fixes #214.

codecov[bot] commented 2 years ago

Codecov Report

Merging #271 (454fec9) into master (f23c0e6) will increase coverage by 0.02%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #271      +/-   ##
==========================================
+ Coverage   64.38%   64.41%   +0.02%     
==========================================
  Files          30       30              
  Lines        7767     7773       +6     
==========================================
+ Hits         5001     5007       +6     
  Misses       2766     2766
Impacted Files Coverage Δ
pdb2pqr/main.py 79.44% <100.00%> (+0.34%) :arrow_up:

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