OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28 stars 7 forks source link

Adding a generic atom mapping scorer #306

Open RiesBen opened 2 months ago

RiesBen commented 2 months ago

this is a generic interface for all openFE scorers.

Todo:

pep8speaks commented 2 months ago

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

Line 21:80: E501 line too long (90 > 79 characters)

Line 28:80: E501 line too long (112 > 79 characters) Line 40:80: E501 line too long (89 > 79 characters)

Line 9:80: E501 line too long (94 > 79 characters) Line 14:80: E501 line too long (87 > 79 characters)

Comment last updated at 2024-06-11 05:59:10 UTC
codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 80.00000% with 2 lines in your changes missing coverage. Please review.

Project coverage is 98.84%. Comparing base (12bc644) to head (b3442bb).

Files Patch % Lines
gufe/mapping/atom_mapping_scorer.py 77.77% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #306 +/- ## ========================================== - Coverage 98.94% 98.84% -0.10% ========================================== Files 36 37 +1 Lines 1988 1998 +10 ========================================== + Hits 1967 1975 +8 - Misses 21 23 +2 ```

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