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feat: RandomLigandTransform to perform system level ligand transformation (to be used in training) #17

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merged 9 commits into from
Sep 23, 2024

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@akdel akdel commented Sep 23, 2024

  • Removes keyword argument structure_transforms in PinderDataset and PinderLoader and replaces with structure_transforms_target and structure_transforms_feature
    • The behavior is largely the same, but this change allows application of different transforms to the "feature" complex vs. the ground-truth complex
    • An example transform is added which operates on the ligand chain to introduce random rotations (this is an example of a transform that would be applied to the feature complex and not the ground-truth target complex

@akdel akdel marked this pull request as draft September 23, 2024 17:02
@akdel akdel marked this pull request as ready for review September 23, 2024 17:31
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codecov bot commented Sep 23, 2024

Codecov Report

Attention: Patch coverage is 92.00000% with 2 lines in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
src/pinder-core/pinder/core/loader/loader.py 50.00% 0 Missing and 2 partials ⚠️
Flag Coverage Δ
79.93% <92.00%> (+0.09%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files with missing lines Coverage Δ
src/pinder-core/pinder/core/loader/transforms.py 87.50% <100.00%> (+6.10%) ⬆️
src/pinder-core/pinder/core/loader/loader.py 76.73% <50.00%> (-0.27%) ⬇️

... and 5 files with indirect coverage changes

@danielkovtun danielkovtun added documentation Improvements or additions to documentation enhancement New feature or request labels Sep 23, 2024
@danielkovtun danielkovtun merged commit ab4daaa into main Sep 23, 2024
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2 participants