BorgwardtLab / proteinshake

Protein structure datasets for machine learning.
https://proteinshake.ai
BSD 3-Clause "New" or "Revised" License
99 stars 8 forks source link

Preprint tasks #170

Closed cgoliver closed 1 year ago

cgoliver commented 1 year ago

Two new tasks:

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 42.30% and project coverage change: -0.53 :warning:

Comparison is base (15a622f) 55.25% compared to head (656dc86) 54.72%.

:exclamation: Current head 656dc86 differs from pull request most recent head e528190. Consider uploading reports for the commit e528190 to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #170 +/- ## ========================================== - Coverage 55.25% 54.72% -0.53% ========================================== Files 40 42 +2 Lines 1417 1491 +74 ========================================== + Hits 783 816 +33 - Misses 634 675 +41 ``` | Flag | Coverage Δ | | |---|---|---| | pytest | `54.72% <42.30%> (-0.53%)` | :arrow_down: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BorgwardtLab#carryforward-flags-in-the-pull-request-comment) to find out more. | [Impacted Files](https://codecov.io/gh/BorgwardtLab/proteinshake/pull/170?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BorgwardtLab) | Coverage Δ | | |---|---|---| | [proteinshake/tasks/task.py](https://codecov.io/gh/BorgwardtLab/proteinshake/pull/170?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BorgwardtLab#diff-cHJvdGVpbnNoYWtlL3Rhc2tzL3Rhc2sucHk=) | `76.27% <0.00%> (ø)` | | | [proteinshake/tasks/tm\_search.py](https://codecov.io/gh/BorgwardtLab/proteinshake/pull/170?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BorgwardtLab#diff-cHJvdGVpbnNoYWtlL3Rhc2tzL3RtX3NlYXJjaC5weQ==) | `41.86% <41.86%> (ø)` | | | [proteinshake/tasks/ppi\_task.py](https://codecov.io/gh/BorgwardtLab/proteinshake/pull/170?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BorgwardtLab#diff-cHJvdGVpbnNoYWtlL3Rhc2tzL3BwaV90YXNrLnB5) | `42.30% <42.30%> (ø)` | | | [proteinshake/tasks/tm\_task.py](https://codecov.io/gh/BorgwardtLab/proteinshake/pull/170?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BorgwardtLab#diff-cHJvdGVpbnNoYWtlL3Rhc2tzL3RtX3Rhc2sucHk=) | `85.71% <50.00%> (-1.79%)` | :arrow_down: | | [proteinshake/tasks/\_\_init\_\_.py](https://codecov.io/gh/BorgwardtLab/proteinshake/pull/170?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=BorgwardtLab#diff-cHJvdGVpbnNoYWtlL3Rhc2tzL19faW5pdF9fLnB5) | `100.00% <100.00%> (ø)` | | 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=BorgwardtLab). 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=BorgwardtLab)

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timkucera commented 1 year ago

I think it would be good if we translate all chains to the origin and do a random rotation in the PPI task. If you're working with a point cloud or voxel rep it's quite trivial for the model to guess the interface, even if you hand them separately.

cgoliver commented 1 year ago

agreed about the center+rotate, on it now.