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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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Intendo/issue 200 #206

Closed intendo closed 3 years ago

intendo commented 3 years ago

This resolves the issue of sorting PotentialBond objects.

codecov-commenter commented 3 years ago

Codecov Report

Merging #206 (7bc0dc8) into master (92ee6cf) will decrease coverage by 0.00%. The diff coverage is 81.81%.

:exclamation: Current head 7bc0dc8 differs from pull request most recent head 0eeca86. Consider uploading reports for the commit 0eeca86 to get more accurate results Impacted file tree graph

@@            Coverage Diff             @@
##           master     #206      +/-   ##
==========================================
- Coverage   63.25%   63.25%   -0.01%     
==========================================
  Files          30       30              
  Lines        8043     8041       -2     
==========================================
- Hits         5088     5086       -2     
  Misses       2955     2955
Impacted Files Coverage Δ
pdb2pqr/io.py 76.95% <71.42%> (ø)
pdb2pqr/main.py 79.48% <100.00%> (ø)
pdb2pqr/utilities.py 77.90% <100.00%> (-0.51%) :arrow_down:

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