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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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Add (optional) long tests for more thorough testing #279

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Fixes #36.

sobolevnrm commented 2 years ago

@intendo the commit messages above should answer most questions about what has been deleted or rearranged. Thanks.

codecov[bot] commented 2 years ago

Codecov Report

Merging #279 (26b8cd7) into master (305a6ad) will increase coverage by 0.46%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #279      +/-   ##
==========================================
+ Coverage   64.39%   64.86%   +0.46%     
==========================================
  Files          30       30              
  Lines        7775     7775              
==========================================
+ Hits         5007     5043      +36     
+ Misses       2768     2732      -36
Impacted Files Coverage Δ
pdb2pqr/hydrogens/structures.py 80.28% <0.00%> (+0.12%) :arrow_up:
pdb2pqr/psize.py 57.44% <0.00%> (+0.42%) :arrow_up:
pdb2pqr/aa.py 79.95% <0.00%> (+0.47%) :arrow_up:
pdb2pqr/biomolecule.py 72.81% <0.00%> (+0.56%) :arrow_up:
pdb2pqr/residue.py 75.55% <0.00%> (+1.11%) :arrow_up:
pdb2pqr/io.py 78.36% <0.00%> (+1.22%) :arrow_up:
pdb2pqr/debump.py 79.48% <0.00%> (+2.13%) :arrow_up:
pdb2pqr/pdb.py 76.85% <0.00%> (+2.30%) :arrow_up:

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