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README.md

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+---
+license: other
+pretty_name: SupraDB-GEOM
+tags:
+  - chemistry
+  - supramolecular-chemistry
+  - rdkit
+  - cb7
+configs:
+  - config_name: default
+    data_files:
+      - split: train
+        path: guests.csv
+---
+
+# SupraDB-GEOM
+
+## What it is
+
+`SupraBench/SupraDB-GEOM` is the Phase 0 guest-pool dataset for the SupraBench
+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.
+
+## Schema
+
+| Column | Dtype | Units | Meaning |
+|---|---|---|---|
+| `inchikey` | string | none | RDKit InChIKey derived from the canonical largest-fragment SMILES; primary join key across all SupraDB datasets. |
+| `name` | string | none | Guest name from the source CSV when present, otherwise the first 14 characters of `inchikey`. |
+| `smiles` | string | none | RDKit canonical SMILES after largest-fragment desalting. |
+| `logka` | float/string nullable | log10 association constant | Optional experimental CB[7] binding label from the source CSV; empty for unlabeled guests. |
+
+## Join key
+
+`inchikey` is the sole join key for `SupraDB-GEOM`, `SupraDB-LigandScore`,
+`SupraDB-PoseFeat`, and `SupraDB-CavityScore`. It is generated once here from
+canonical largest-fragment SMILES so downstream compute, cache entries, 2D/3D
+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`.
+- Canonicalization: RDKit `MolFromSmiles` -> largest fragment by heavy atom count -> `MolToSmiles(canonical=True)` -> `MolToInchiKey`.
+- Row count: 63.
+- 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`.