provenance/protocol.json

{
  "apo_policy": "included experimental coordinates; ligand QC explicitly not applicable",
  "coordinate_policy": "proper rigid Kabsch alignment; one transform applied to every atom; no internal coordinate changes",
  "dataset_version": "1.0.0",
  "ligand_topology_policy": "selected CCD SMILES authoritative; heavy-atom element and graph-isomorphism mapping; legacy PDB CONECT fallback for deposited organometallic graphs",
  "package_versions": {
    "gemmi": "0.7.5",
    "pandas": "2.3.3",
    "posebusters": "0.6.5",
    "prolif": "2.1.0",
    "pyarrow": "22.0.0",
    "python": "3.12.0",
    "rdkit": "2026.03.2"
  },
  "posebusters_receptor": "selected CYP protein chain only; PoseBusters config=dock full_report=True",
  "prolif_receptor": "selected CYP protein chain only; heme/water/additives/cofactors excluded",
  "role_curation": {
    "6CSB": "experimental target changed from partial HEGA-10 2CV additive to complete RTZ chain A residue 602; generated 2CV outputs retained and flagged"
  }
}