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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 tests for failed titration state naming #382

Closed sobolevnrm closed 9 months ago

sobolevnrm commented 9 months ago

Fixes #380 .

codecov[bot] commented 9 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (611702e) 65.40% compared to head (34d4858) 66.35%. Report is 7 commits behind head on master.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #382 +/- ## ========================================== + Coverage 65.40% 66.35% +0.94% ========================================== Files 30 30 Lines 7796 7796 ========================================== + Hits 5099 5173 +74 + Misses 2697 2623 -74 ```

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sobolevnrm commented 9 months ago

Thanks, @orbeckst !