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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 for PDB writer #194

Closed stefdoerr closed 3 years ago

stefdoerr commented 3 years ago

Hi, there is an issue in the PDB writer. The format was not following official specs which caused double letter elements like calcium to overflow into the charge columns. This made the PDBs unparseable by other software.

codecov-commenter commented 3 years ago

Codecov Report

Merging #194 (f320d48) into master (41d841a) will decrease coverage by 0.04%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #194      +/-   ##
==========================================
- Coverage   63.33%   63.28%   -0.05%     
==========================================
  Files          30       30              
  Lines        8042     8032      -10     
==========================================
- Hits         5093     5083      -10     
  Misses       2949     2949
Impacted Files Coverage Δ
pdb2pqr/structures.py 88.83% <100.00%> (-0.54%) :arrow_down:

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