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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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Fix missing heavy atoms issue with RNA #268

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Fixes #256.

Merge #265 and #266 before this PR.

codecov[bot] commented 2 years ago

Codecov Report

Merging #268 (8251b86) into master (5c83d9f) will increase coverage by 0.26%. The diff coverage is 100.00%.

:exclamation: Current head 8251b86 differs from pull request most recent head b25fa0d. Consider uploading reports for the commit b25fa0d to get more accurate results Impacted file tree graph

@@            Coverage Diff             @@
##           master     #268      +/-   ##
==========================================
+ Coverage   64.08%   64.34%   +0.26%     
==========================================
  Files          30       30              
  Lines        7754     7753       -1     
==========================================
+ Hits         4969     4989      +20     
+ Misses       2785     2764      -21
Impacted Files Coverage Δ
pdb2pqr/biomolecule.py 72.32% <100.00%> (+2.02%) :arrow_up:
pdb2pqr/config.py 100.00% <100.00%> (ø)
pdb2pqr/na.py 94.87% <100.00%> (+4.60%) :arrow_up:
pdb2pqr/utilities.py 76.74% <0.00%> (-1.17%) :arrow_down:
pdb2pqr/hydrogens/structures.py 80.12% <0.00%> (-0.13%) :arrow_down:
pdb2pqr/residue.py 74.44% <0.00%> (+1.11%) :arrow_up:

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