---
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`.