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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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Choose best hydrogen bonds for non-bonded atom. #275

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Fixes #9.

codecov[bot] commented 2 years ago

Codecov Report

Merging #275 (30d03e2) into master (0898652) will increase coverage by 0.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #275   +/-   ##
=======================================
  Coverage   64.39%   64.39%           
=======================================
  Files          30       30           
  Lines        7774     7775    +1     
=======================================
+ Hits         5006     5007    +1     
  Misses       2768     2768
Impacted Files Coverage Δ
pdb2pqr/hydrogens/structures.py 80.15% <100.00%> (+0.02%) :arrow_up:

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