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SupraBench
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SupraDB-PoseFeat

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supramolecular-chemistry

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mtybilly commited on 6 days ago

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@@ -80,12 +80,12 @@ this column and treat the feature values as produced by the pipeline order in
 ## Provenance
 - Pipeline position: Phase 1 docked-subset GLIDE pose feature computation by compute_all_features; Phase 2 highest-Boltzmann pose collapse.
-- Source pickle: `data/dock_b6_pull/pose_feats.pkl`.
 - Computation environment: CRC.
 - Docking/software context: GLIDE 2025u2 / aISS fallback as documented in the integration spec.
 - Pose collapse: pose-collapse=highest Boltzmann weight; PoseFeat keeps the real pose at `np.argmax(boltz)` and records its `boltzmann_weight` and `delta_e`.
 - Row count: 5000.
-- Exact publish.py command: `/Users/billyma/Workspace/applications/SupraDashboard/.claude/worktrees/ui-beautify/app/.venv/bin/python engineering/src/publish.py --dock-scores data/dock_b6_pull/scores.pkl --pose-feats data/dock_b6_pull/pose_feats.pkl --attempted data/dock_b6_pull/guests.csv --identity data/dock_b6_pull/identity.csv --batch batch6 --out data/publish_b6`.
 ## Regeneration

 ## Provenance
 - Pipeline position: Phase 1 docked-subset GLIDE pose feature computation by compute_all_features; Phase 2 highest-Boltzmann pose collapse.
+- Source pickle: `data/dock_b7_pull/pose_feats.pkl`.
 - Computation environment: CRC.
 - Docking/software context: GLIDE 2025u2 / aISS fallback as documented in the integration spec.
 - Pose collapse: pose-collapse=highest Boltzmann weight; PoseFeat keeps the real pose at `np.argmax(boltz)` and records its `boltzmann_weight` and `delta_e`.
 - Row count: 5000.
+- Exact publish.py command: `/Users/billyma/Workspace/applications/SupraDashboard/.claude/worktrees/ui-beautify/app/.venv/bin/python engineering/src/publish.py --dock-scores data/dock_b7_pull/scores.pkl --pose-feats data/dock_b7_pull/pose_feats.pkl --attempted data/dock_b7_pull/guests.csv --identity data/dock_b7_pull/identity.csv --batch batch7 --out data/publish_b7`.
 ## Regeneration