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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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Remove versioneer #212

Closed intendo closed 3 years ago

intendo commented 3 years ago

This will remove the confusion of versioneer. The changes are based on what we did for mmcif_pdbx and may make the most recent request for releasing on conda possible (although I don't know how to do that).

intendo commented 3 years ago

@sobolevnrm can we remove the pdb2pka file?

codecov-commenter commented 3 years ago

Codecov Report

Merging #212 (29a2e1b) into master (f6aff8c) will increase coverage by 0.77%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #212      +/-   ##
==========================================
+ Coverage   63.25%   64.03%   +0.77%     
==========================================
  Files          30       30              
  Lines        8043     7763     -280     
==========================================
- Hits         5088     4971     -117     
+ Misses       2955     2792     -163
Impacted Files Coverage Δ
pdb2pqr/main.py 79.48% <ø> (ø)
pdb2pqr/__init__.py 72.72% <100.00%> (-4.20%) :arrow_down:
pdb2pqr/_version.py 100.00% <100.00%> (+58.42%) :arrow_up:
pdb2pqr/config.py 100.00% <100.00%> (ø)

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