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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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Fixes #250 #251

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

This appears to fix the issue -- and passes tests as a bonus!

codecov[bot] commented 2 years ago

Codecov Report

Merging #251 (9088f14) into master (6250bcf) will decrease coverage by 0.07%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #251      +/-   ##
==========================================
- Coverage   64.22%   64.15%   -0.08%     
==========================================
  Files          30       30              
  Lines        7766     7766              
==========================================
- Hits         4988     4982       -6     
- Misses       2778     2784       +6
Impacted Files Coverage Δ
pdb2pqr/main.py 78.81% <ø> (ø)
pdb2pqr/biomolecule.py 70.72% <100.00%> (-0.85%) :arrow_down:

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