OpenFreeEnergy / kartograf

This is an package contains tools for setting up hybrid-topology FE calculations
https://kartograf.readthedocs.io/
MIT License
21 stars 1 forks source link

Flips scores, 1.0 is good, 0.0 is bad #15

Closed richardjgowers closed 11 months ago

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and project coverage change: -0.06% :warning:

Comparison is base (7e707fb) 93.03% compared to head (091d8cc) 92.97%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #15 +/- ## ========================================== - Coverage 93.03% 92.97% -0.06% ========================================== Files 12 12 Lines 531 527 -4 ========================================== - Hits 494 490 -4 Misses 37 37 ``` | [Files Changed](https://app.codecov.io/gh/OpenFreeEnergy/kartograf/pull/15?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | Coverage Δ | | |---|---|---| | [src/kartograf/mapping\_metrics/\_abstract\_scorer.py](https://app.codecov.io/gh/OpenFreeEnergy/kartograf/pull/15?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-c3JjL2thcnRvZ3JhZi9tYXBwaW5nX21ldHJpY3MvX2Fic3RyYWN0X3Njb3Jlci5weQ==) | `93.33% <ø> (ø)` | | | [src/kartograf/atom\_mapping\_scorer.py](https://app.codecov.io/gh/OpenFreeEnergy/kartograf/pull/15?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-c3JjL2thcnRvZ3JhZi9hdG9tX21hcHBpbmdfc2NvcmVyLnB5) | `100.00% <100.00%> (ø)` | | | [...c/kartograf/mapping\_metrics/metric\_mapping\_rmsd.py](https://app.codecov.io/gh/OpenFreeEnergy/kartograf/pull/15?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-c3JjL2thcnRvZ3JhZi9tYXBwaW5nX21ldHJpY3MvbWV0cmljX21hcHBpbmdfcm1zZC5weQ==) | `100.00% <100.00%> (ø)` | | | [...rtograf/mapping\_metrics/metric\_shape\_difference.py](https://app.codecov.io/gh/OpenFreeEnergy/kartograf/pull/15?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-c3JjL2thcnRvZ3JhZi9tYXBwaW5nX21ldHJpY3MvbWV0cmljX3NoYXBlX2RpZmZlcmVuY2UucHk=) | `92.18% <100.00%> (-0.46%)` | :arrow_down: | | [...c/kartograf/mapping\_metrics/metric\_volume\_ratio.py](https://app.codecov.io/gh/OpenFreeEnergy/kartograf/pull/15?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#diff-c3JjL2thcnRvZ3JhZi9tYXBwaW5nX21ldHJpY3MvbWV0cmljX3ZvbHVtZV9yYXRpby5weQ==) | `97.05% <100.00%> (ø)` | |

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