Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
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FTR: Added atom and residue pair distance calculations #116

Closed stefdoerr closed 1 year ago

stefdoerr commented 1 year ago

Added a way to calculate atom and residue pair distances instead of all-against-all which is the default in MetricDistance

codecov[bot] commented 1 year ago

Codecov Report

Base: 72.10% // Head: 72.00% // Decreases project coverage by -0.09% :warning:

Coverage data is based on head (18a4b27) compared to base (439bbf9). Patch coverage: 95.00% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #116 +/- ## ========================================== - Coverage 72.10% 72.00% -0.10% ========================================== Files 60 60 Lines 11666 11697 +31 ========================================== + Hits 8412 8423 +11 - Misses 3254 3274 +20 ``` | [Impacted Files](https://codecov.io/gh/Acellera/moleculekit/pull/116?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera) | Coverage Δ | | |---|---|---| | [moleculekit/projections/util.py](https://codecov.io/gh/Acellera/moleculekit/pull/116/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera#diff-bW9sZWN1bGVraXQvcHJvamVjdGlvbnMvdXRpbC5weQ==) | `75.49% <88.88%> (+0.49%)` | :arrow_up: | | [moleculekit/projections/metricdistance.py](https://codecov.io/gh/Acellera/moleculekit/pull/116/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera#diff-bW9sZWN1bGVraXQvcHJvamVjdGlvbnMvbWV0cmljZGlzdGFuY2UucHk=) | `94.90% <96.77%> (+0.06%)` | :arrow_up: | | [moleculekit/\_version.py](https://codecov.io/gh/Acellera/moleculekit/pull/116/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera#diff-bW9sZWN1bGVraXQvX3ZlcnNpb24ucHk=) | `37.00% <0.00%> (-5.09%)` | :arrow_down: | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Acellera)

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