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testsets.sh: cover per-grid-point descriptors + aa_mapping smoke tests

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- pocket_grid(): add per-grid-point descriptor invocations (volsite,
  volsite_smooth, both together, sigma/radius knobs, full combo with
  per-pocket descriptors + viz), plus a fail-fast for an unknown
  pocket_grid_point_descriptors name. Per-pocket descriptors were
  already covered by the full-menu line.
- new aa_mapping() function with -aa_mapping pdbfixer over predict /
  rescore / eval-predict paths; wired into the tests() aggregate.
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rdk
2026-05-20 03:06:50 +02:00
parent 0afdbe7d65
commit cbf4c3ffac
1 changed files with 27 additions and 0 deletions
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misc/test-scripts/testsets.sh
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@@ -481,6 +481,19 @@ cofactors_full() {
fi
}
aa_mapping() {
title AA MAPPING FEATURE
# bundled pdbfixer preset (87-entry table)
test ./prank.sh predict -f distro/test_data/1fbl.pdb -aa_mapping pdbfixer -out_subdir TEST/AA_MAPPING
# dataset paths (predict / rescore / eval)
test ./prank.sh predict test.ds -aa_mapping pdbfixer -out_subdir TEST/AA_MAPPING
test ./prank.sh rescore fpocket.ds -aa_mapping pdbfixer -out_subdir TEST/AA_MAPPING
test ./prank.sh eval-predict -f distro/test_data/liganated/1aaxa.pdb -aa_mapping pdbfixer -out_subdir TEST/AA_MAPPING
}
transform() {
title TRANSFORM COMMANDS
@@ -564,6 +577,18 @@ pocket_grid() {
# Full descriptor menu (all seven shipped, including principal_moments)
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_descriptors 1 -pocket_descriptors 'volume,sphericity,radius_of_gyration,num_residues,num_surface_atoms,num_grid_points,principal_moments' -out_subdir TEST/POCKET_GRID
# Per-grid-point descriptors (volsite, volsite_smooth), each at least once
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -pocket_grid_point_descriptors 'volsite' -out_subdir TEST/POCKET_GRID
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -pocket_grid_point_descriptors 'volsite_smooth' -out_subdir TEST/POCKET_GRID
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -pocket_grid_point_descriptors 'volsite,volsite_smooth' -out_subdir TEST/POCKET_GRID
# Per-grid-point descriptor knobs
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -pocket_grid_point_descriptors 'volsite' -pocket_grid_volsite_radius 5.0 -out_subdir TEST/POCKET_GRID
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -pocket_grid_point_descriptors 'volsite_smooth' -pocket_grid_volsite_sigma 1.5 -out_subdir TEST/POCKET_GRID
# Full combo: per-pocket descriptors + per-grid-point descriptors + viz in one run
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -export_pocket_descriptors 1 -pocket_grid_point_descriptors 'volsite,volsite_smooth' -vis_pocket_grid 1 -out_subdir TEST/POCKET_GRID
# Grid-free descriptors only — exercises the grid-build short-circuit (no
# "PocketGrid built" log line should appear for these invocations).
test ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_descriptors 1 -pocket_descriptors 'num_residues,num_surface_atoms' -export_pocket_grid 0 -out_subdir TEST/POCKET_GRID
@@ -581,6 +606,7 @@ pocket_grid() {
# Validation: fail-fast checks (each must exit non-zero — uses test_expect_fail so the green [OK] is shown only when the command fails as designed)
test_expect_fail ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -pocket_grid_fill cubist -out_subdir TEST/POCKET_GRID
test_expect_fail ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_descriptors 1 -pocket_descriptors 'not_a_descriptor' -out_subdir TEST/POCKET_GRID
test_expect_fail ./prank.sh predict -f distro/test_data/1fbl.pdb -export_pocket_grid 1 -pocket_grid_point_descriptors 'not_a_descriptor' -out_subdir TEST/POCKET_GRID
test_expect_fail ./prank.sh predict -f distro/test_data/1fbl.pdb -vis_pocket_grid 1 -out_subdir TEST/POCKET_GRID
# Rescore + dataset paths
@@ -779,6 +805,7 @@ tests() {
basic
cofactors
cofactors_full
aa_mapping
}
all() {