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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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Allow users to disable protonation on specific residues #238

Closed stefdoerr closed 2 years ago

stefdoerr commented 2 years ago

Hi, I sometimes don't want to protonate the whole protein. For example some protein residues are covalently bonded to ligands and should not be protonated by pdb2pqr as if they were free. What do you think about adding the option?

codecov-commenter commented 2 years ago

Codecov Report

Merging #238 (635246a) into master (7df5f1e) will increase coverage by 0.00%. The diff coverage is 75.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #238   +/-   ##
=======================================
  Coverage   64.22%   64.22%           
=======================================
  Files          30       30           
  Lines        7762     7765    +3     
=======================================
+ Hits         4985     4987    +2     
- Misses       2777     2778    +1
Impacted Files Coverage Δ
pdb2pqr/biomolecule.py 71.57% <75.00%> (-0.03%) :arrow_down:

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