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OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
32 stars 9 forks source link

Adding CA ions to parsing list - proteincomponent.py #265

Closed RiesBen closed 7 months ago

RiesBen commented 10 months ago

I found this missing Ion reccently . We should add it,, as it is frequently used.

codecov[bot] commented 10 months ago

Codecov Report

Attention: Patch coverage is 60.00000% with 4 lines in your changes are missing coverage. Please review.

Project coverage is 98.74%. Comparing base (ae96d30) to head (3b530bd). Report is 37 commits behind head on main.

:exclamation: Current head 3b530bd differs from pull request most recent head 4cc370e. Consider uploading reports for the commit 4cc370e to get more accurate results

Files Patch % Lines
gufe/components/proteincomponent.py 60.00% 4 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #265 +/- ## ========================================== - Coverage 99.20% 98.74% -0.47% ========================================== Files 36 36 Lines 1898 1992 +94 ========================================== + Hits 1883 1967 +84 - Misses 15 25 +10 ```

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hannahbaumann commented 7 months ago

I checked this new version of the ProteinComponent against the old one and both give the same formal charges for the atoms and same bond order for the bonds.