File size: 4,253 Bytes
bb29859 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 | # Column guide
## `data/models.parquet`
### Identity and files
| Columns | Meaning |
|---|---|
| `model_id` | Stable model key. |
| `method_id`, `method`, `source_group` | Method family, display name, and source tranche. |
| `ligand_id`, `seed_ordinal`, `native_seed`, `sample_index`, `native_sample_index` | Model grid identifiers. |
| `structure_archive`, `structure_member` | Archive and member containing the aligned CIF. |
| `coordinate_sha256`, `aligned_structure_sha256` | Native-source and aligned-CIF hashes. |
| `source_coordinate_format`, `source_coordinate_bytes`, `aligned_structure_bytes` | Coordinate format and sizes. |
### Confidence and geometry
| Columns | Meaning |
|---|---|
| `protein_ligand_iptm`, `iptm_source_key` | Protein–ligand iPTM and the engine-native field used. |
| `dist_<RES1>_<RES2>_sidechain_centroid_a` | Side-chain centroid distance, Å. |
| `dist_<RES1>_<RES2>_ca_a` | Cα distance, Å. |
| `alignment_rmsd_to_1nrl_a` | RMSD of the governed 162-Cα alignment. |
| `alignment_rotation_json`, `alignment_translation_json` | Rigid transform applied to the source model. |
| `model_ligand_centroid_[xyz]` | Ligand centroid in the aligned frame. |
| `ligand_centroid_distance_to_truth_a` | Truth-relative ligand-centroid distance, Å. |
| `protein_strict_core_rmsd_to_truth_a` | Truth-relative receptor-core RMSD, Å. |
### Official OpenStructure fields
`official_ost_lddt_pli`, `official_ost_lddt_lp`, `official_ost_bisyrmsd_a`, and `official_ost_bb_rmsd_a` are official scorer outputs. The adjacent `status`, `state`, `state_label`, contact-count, mapped-residue, chain-mapping, route, and graph-normalization columns describe scorer coverage and provenance.
### Prepared chemistry and contacts
| Columns | Meaning |
|---|---|
| `ligand_state_status` | Generation-state provenance status. |
| `chemistry_feature_status`, `chemistry_feature_error` | Prepared-top chemistry feature outcome. |
| `ligand_mapping_status`, `ligand_mapping_mode` | Authoritative graph-to-coordinate mapping outcome. |
| `authoritative_*_bond_distance_a`, `authoritative_bad_bonded_distances` | Bonded-distance mapping audit. |
| `ligand_pose_mmff_*`, `ligand_strain_*`, `strain_baseline_energy_kcal_mol` | MMFF94s pose energy and conformer-baseline strain. |
| `prolif_status`, `prolif_protocol`, `prolif_total_interactions`, `prolif_contact_residue_count` | ProLIF outcome and totals. |
| `prolif_count_<interaction>` | Count by interaction type. |
| `prolif_contacts_json` | Residue-level interaction counts. |
### PoseBusters summary
`posebusters_result_status`, `posebusters_pass_all_configured_checks`, `posebusters_n_failed`, and `posebusters_failed_checks` summarize the run. The remaining PoseBusters boolean columns are individual checks: true is pass, false is fail, and null means not run.
## `data/posebusters_full.parquet`
This contains the raw full-report diagnostics plus staging provenance.
| Column group | Meaning |
|---|---|
| `mol_pred_sha256`, `mol_cond_sha256` | Exact staged ligand and receptor hashes. |
| `authoritative_prepared_smiles`, `authoritative_formal_charge`, `atom_assignment_mode` | Topology and atom mapping used for staging. |
| `authoritative_min_bond_distance_a`, `authoritative_max_bond_distance_a` | Mapped ligand bond-length extremes, Å. |
| `ligand_coordinate_max_abs_delta_a`, `receptor_pdb_rounding_max_abs_delta_a` | Coordinate changes introduced by staging. |
| `mol_pred_loaded` through `volume_overlap_with_waters` | PoseBusters pass/fail checks. |
| `number_*`, `shortest_*`, `longest_*`, `most_extreme_*` | Raw bond, angle, clash, planarity, and contact diagnostics. |
| `mol_pred_energy`, `ensemble_avg_energy`, `energy_ratio` | Internal-energy diagnostics. |
| `smallest_distance_<partner>`, `volume_overlap_<partner>` | Raw protein/cofactor/water proximity diagnostics. |
| `posebusters_*` | Derived status, failed-check list, software version, and protocol. |
## Lookup tables
`data/ligands.parquet` contains ligand SMILES, prepared state, charge, molecular weight, and class. `data/truth_structures.parquet` contains reference hashes, archive members, alignment fields, ligand-centroid fields, and the strict-core coordinates used for truth-relative comparisons.
|