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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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Improve error messages related to MOL2 bond types #273

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Closes #178.

codecov[bot] commented 2 years ago

Codecov Report

Merging #273 (b31415c) into master (f23c0e6) will increase coverage by 0.00%. The diff coverage is 53.33%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #273   +/-   ##
=======================================
  Coverage   64.38%   64.39%           
=======================================
  Files          30       30           
  Lines        7767     7774    +7     
=======================================
+ Hits         5001     5006    +5     
- Misses       2766     2768    +2
Impacted Files Coverage Δ
pdb2pqr/psize.py 57.02% <ø> (+0.82%) :arrow_up:
pdb2pqr/ligand/mol2.py 87.69% <12.50%> (-1.90%) :arrow_down:
pdb2pqr/main.py 79.44% <100.00%> (+0.34%) :arrow_up:

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