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README.md

@@ -22,9 +22,11 @@ compute pipeline. It contains the canonical guest identity table used as the
 source of truth for downstream ligand-only scoring, docking-derived pose
 features, cavity scores, and dashboard joins.
 
-Each row starts from an input SMILES string, is parsed with RDKit, desalted by
-keeping the largest fragment, converted to canonical SMILES, and assigned an
-RDKit-derived InChIKey.
+Rows are built from GEOM source SMILES and optional experimental CB[7] labeled
+guests. Each row starts from an input SMILES string, is parsed with RDKit,
+desalted by keeping the largest fragment, converted to canonical SMILES, and
+assigned an RDKit-derived InChIKey. Labeled rows are merged by derived InChIKey
+and take precedence over GEOM-only rows on overlap.
 
 ## Schema
 
@@ -45,9 +47,10 @@ structure lookup, and dashboard records all use the same identifier.
 ## Provenance
 
 - Pipeline position: Phase 0 pool builder, before CRC ligand scoring and GLIDE docking.
-- Source CSV: `/Users/billyma/Workspace/applications/SupraDashboard/engineering/data/guests.csv`.
+- GEOM source CSV: `data/geom_drugs_smiles.csv`.
+- Labeled merge: 63 labeled rows were merged from the labeled CSV.
 - Canonicalization: RDKit `MolFromSmiles` -> largest fragment by heavy atom count -> `MolToSmiles(canonical=True)` -> `MolToInchiKey`.
-- Row count: 63.
+- Row count: 301586.
 - Downstream compute context: CRC; GLIDE 2025u2 / aISS fallback applies to later docked feature datasets, not this pool table.
 - Pose collapse rule: not applicable for this dataset; later pose datasets keep the highest-Boltzmann-weight pose by default.
-- Exact command: `/Users/billyma/Workspace/SupraBench/.venv/bin/python3.11 engineering/src/pool_builder.py --push`.
+- Exact command: `/users/tma2/workspace/SupraDashboard/.venv/bin/python engineering/src/pool_builder.py --input data/geom_drugs_smiles.csv --labeled engineering/data/guests.csv --out data/geom_pool --workers 8`.