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testsets.sh: add opt-in pocket_grid_long sweep

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Runs the full per-pocket + per-grid-point descriptor menu with
visualizations on the 4 main datasets. Kept out of all() — opt-in.
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rdk
2026-05-20 11:35:58 +02:00
parent 46194b8bdc
commit 550ab9e1a0
1 changed files with 16 additions and 0 deletions
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misc/test-scripts/testsets.sh
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@@ -643,6 +643,22 @@ pocket_grid_bench() {
}
# Long-running sweep: full descriptor menu (per-pocket + per-grid-point) on the
# 4 main datasets with visualizations enabled. Not part of all() — opt-in only.
pocket_grid_long() {
title POCKET GRID LONG - ALL DESCRIPTORS ON MAIN DATASETS
PG_DESCRIPTORS='volume,sphericity,radius_of_gyration,num_residues,num_surface_atoms,num_grid_points,principal_moments'
PG_POINT_DESCRIPTORS='volsite,volsite_smooth'
test ./prank.sh predict joined.ds -c config/test-default -export_pocket_grid 1 -export_pocket_descriptors 1 -pocket_descriptors "$PG_DESCRIPTORS" -pocket_grid_point_descriptors "$PG_POINT_DESCRIPTORS" -visualizations 1 -vis_pocket_grid 1 -out_subdir TEST/POCKET_GRID_LONG
test ./prank.sh predict holo4k.ds -c config/test-default -export_pocket_grid 1 -export_pocket_descriptors 1 -pocket_descriptors "$PG_DESCRIPTORS" -pocket_grid_point_descriptors "$PG_POINT_DESCRIPTORS" -visualizations 1 -vis_pocket_grid 1 -out_subdir TEST/POCKET_GRID_LONG
test ./prank.sh predict coach420.ds -c config/test-default -export_pocket_grid 1 -export_pocket_descriptors 1 -pocket_descriptors "$PG_DESCRIPTORS" -pocket_grid_point_descriptors "$PG_POINT_DESCRIPTORS" -visualizations 1 -vis_pocket_grid 1 -out_subdir TEST/POCKET_GRID_LONG
test ./prank.sh predict chen11.ds -c config/test-default -export_pocket_grid 1 -export_pocket_descriptors 1 -pocket_descriptors "$PG_DESCRIPTORS" -pocket_grid_point_descriptors "$PG_POINT_DESCRIPTORS" -visualizations 1 -vis_pocket_grid 1 -out_subdir TEST/POCKET_GRID_LONG
}
classifiers() {
title TRAIN/EVAL USING DIFFERENT CLASSIFIERS