| # Column guide |
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| ## `data/models.parquet` |
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| ### Identity and files |
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| | 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. | |
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| ### Confidence and geometry |
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| | 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. | |
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| ### Official OpenStructure fields |
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| `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. |
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| ### Prepared chemistry and contacts |
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| | 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. | |
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| ### PoseBusters summary |
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| `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. |
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| ## `data/posebusters_full.parquet` |
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| This contains the raw full-report diagnostics plus staging provenance. |
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| | 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. | |
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| ## Lookup tables |
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| `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. |
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