| --- |
| pretty_name: Provisional ligand–pocket collection |
| --- |
| # Provisional — do not use |
|
|
| This dataset is provisional and **should not be used by anyone at this point**. |
| Licensing for one of the source datasets remains unresolved. No dataset license |
| is assigned by this repository. Included source-license notes are provenance, |
| not a grant of rights to the combined collection. |
|
|
| This is the final canonical heavy-atom collection and the exact packed runtime |
| cache used by FSBFPocket. Preparation/training/sampling code and definitions are |
| in https://github.com/MurrellGroup/FSBFPocket . The corrected annotation schema is |
| `pli-interaction-evidence-v2-all-scopes`: ligand–ligand, ligand–protein, and |
| protein–protein interactions, symmetric order-invariant ring-plane tests, and |
| explicit uncertainty. These are geometric annotations, not measured bonds. |
|
|
| The collection contains 1,240,225 records: 597,749 GEOM-Drugs conformers, |
| 500,000 ProFSADB fragments, 94,381 BindingNet docked examples and 48,095 PLINDER |
| examples including peptides. The manifest distinguishes origins and ligand |
| classes. Seven confirmed PLINDER defects are retained for provenance but |
| excluded by the training admission policy in the code. |
|
|
| Use the GitHub download command to verify and extract the artifacts. |
| The full portable collection includes provenance, original structures, primary |
| heavy-atom arrays and rich annotation evidence. The packed cache contains all |
| inputs and split assignments needed for training; original source downloads |
| are not required to train. Older annotation files inside the portable archive |
| are provenance only: the reader and training use the corrected v2 annotations. |
|
|
