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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 the temporary pdb file written for propka #286

Closed stefdoerr closed 2 years ago

stefdoerr commented 2 years ago

There is no clear reason to keep it around after it has been parsed by propka. Caused some issues for us when preparing thousands of protein files and /tmp/ filled up.

codecov[bot] commented 2 years ago

Codecov Report

Merging #286 (1818a51) into master (c48a97a) will increase coverage by 0.28%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #286      +/-   ##
==========================================
+ Coverage   64.98%   65.26%   +0.28%     
==========================================
  Files          30       30              
  Lines        7774     7774              
==========================================
+ Hits         5052     5074      +22     
+ Misses       2722     2700      -22
Impacted Files Coverage Δ
pdb2pqr/main.py 79.38% <100.00%> (ø)
pdb2pqr/hydrogens/structures.py 83.09% <0.00%> (+2.81%) :arrow_up:

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