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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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Document limitation of a single ligand in calculations #280

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Closes #23.

@intendo this just involves documentation changes so I'll just merge.

codecov[bot] commented 2 years ago

Codecov Report

Merging #280 (8c8f497) into master (e8061a4) will increase coverage by 0.45%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #280      +/-   ##
==========================================
+ Coverage   64.39%   64.85%   +0.45%     
==========================================
  Files          30       30              
  Lines        7775     7774       -1     
==========================================
+ Hits         5007     5042      +35     
+ Misses       2768     2732      -36
Impacted Files Coverage Δ
pdb2pqr/main.py 79.38% <ø> (-0.06%) :arrow_down:
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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