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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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Fixed calculation for grid lengths in psize #255

Closed intendo closed 2 years ago

intendo commented 2 years ago

Also merged 2 exact code blocks into 1 code block. Fixes #254

intendo commented 2 years ago

@sobolevnrm I will update AWS Versions once you make the release on PyPi to propagate the changes to dev, test, and production.

codecov[bot] commented 2 years ago

Codecov Report

Merging #255 (bedf908) into master (198fa97) will decrease coverage by 0.03%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #255      +/-   ##
==========================================
- Coverage   64.15%   64.11%   -0.04%     
==========================================
  Files          30       30              
  Lines        7766     7753      -13     
==========================================
- Hits         4982     4971      -11     
+ Misses       2784     2782       -2
Impacted Files Coverage Δ
pdb2pqr/_version.py 100.00% <100.00%> (ø)
pdb2pqr/psize.py 56.19% <100.00%> (-1.45%) :arrow_down:

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sobolevnrm commented 2 years ago

@sobolevnrm I will update AWS Versions once you make the release on PyPi to propagate the changes to dev, test, and production.

This has been released: https://pypi.org/project/pdb2pqr/