Datasets:
File size: 1,008 Bytes
a61286f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | {
"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"
}
}
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