OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28 stars 8 forks source link

adding mol name labels from ofe-name to mapping vis #241

Closed RiesBen closed 10 months ago

RiesBen commented 1 year ago

This pull request adds one nice small features to gufe mapping visualization:

pep8speaks commented 1 year ago

Hello @RiesBen! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

There are currently no PEP 8 issues detected in this Pull Request. Cheers! :beers:

Comment last updated at 2023-11-20 12:26:56 UTC
codecov[bot] commented 1 year ago

Codecov Report

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

Comparison is base (af0d3bd) 99.20% compared to head (532f988) 99.20%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #241 +/- ## ======================================= Coverage 99.20% 99.20% ======================================= Files 36 36 Lines 1892 1893 +1 ======================================= + Hits 1877 1878 +1 Misses 15 15 ```

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richardjgowers commented 1 year ago

@mikemhenry I think there's also some magic where Mol.GetProp('_Name') (the semi canonical way of labelling a name in rdkit) is converted to ofe-name (and vice versa)