Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Warn about unused PROPKA options #366

Closed sobolevnrm closed 1 year ago

sobolevnrm commented 1 year ago

Fixes #365 .

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 75.00% and no project coverage change.

Comparison is base (1c818c0) 65.39% compared to head (5af88e9) 65.40%.

:exclamation: Current head 5af88e9 differs from pull request most recent head 04bc007. Consider uploading reports for the commit 04bc007 to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #366 +/- ## ======================================= Coverage 65.39% 65.40% ======================================= Files 30 30 Lines 7789 7796 +7 ======================================= + Hits 5094 5099 +5 - Misses 2695 2697 +2 ``` | [Impacted Files](https://app.codecov.io/gh/Electrostatics/pdb2pqr/pull/366?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Electrostatics) | Coverage Δ | | |---|---|---| | [pdb2pqr/main.py](https://app.codecov.io/gh/Electrostatics/pdb2pqr/pull/366?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Electrostatics#diff-cGRiMnBxci9tYWluLnB5) | `80.44% <71.42%> (-0.24%)` | :arrow_down: | | [pdb2pqr/config.py](https://app.codecov.io/gh/Electrostatics/pdb2pqr/pull/366?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Electrostatics#diff-cGRiMnBxci9jb25maWcucHk=) | `100.00% <100.00%> (ø)` | |

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