DrugOps / data /examples /ibuprofen_complete /prep_decisions.json
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{
"schema_version": "0.3",
"decisions": {
"stage15_cofactor": {
"action": "remove_all",
"kept": [],
"removed": [
"COH",
"COH",
"NAG",
"NAG",
"NAG",
"MAN",
"NAG",
"NAG",
"NAG",
"NAG",
"MAN",
"NAG",
"NAG"
],
"detected": [
{
"resname": "COH",
"chain": "A",
"resseq": 602,
"kind": "het"
},
{
"resname": "COH",
"chain": "B",
"resseq": 602,
"kind": "het"
},
{
"resname": "NAG",
"chain": "B",
"resseq": 603,
"kind": "het"
},
{
"resname": "NAG",
"chain": "C",
"resseq": 1,
"kind": "het"
},
{
"resname": "NAG",
"chain": "C",
"resseq": 2,
"kind": "het"
},
{
"resname": "MAN",
"chain": "C",
"resseq": 3,
"kind": "het"
},
{
"resname": "NAG",
"chain": "D",
"resseq": 1,
"kind": "het"
},
{
"resname": "NAG",
"chain": "D",
"resseq": 2,
"kind": "het"
},
{
"resname": "NAG",
"chain": "E",
"resseq": 1,
"kind": "het"
},
{
"resname": "NAG",
"chain": "E",
"resseq": 2,
"kind": "het"
},
{
"resname": "MAN",
"chain": "E",
"resseq": 3,
"kind": "het"
},
{
"resname": "NAG",
"chain": "F",
"resseq": 1,
"kind": "het"
},
{
"resname": "NAG",
"chain": "F",
"resseq": 2,
"kind": "het"
}
],
"index_flagged": [],
"status": "MANUAL"
},
"stage16_propka": {
"status": "SKIPPED",
"flag": "PROPKA_SKIPPED",
"note": "快速版占位。正式版需 PROPKA/PDB2PQR 並重跑。"
},
"stage17_override": {
"rules": {},
"family": "cyclooxygenase",
"status": "AUTO"
},
"stage18_saltbridge": {
"status": "SKIPPED",
"flag": "SALT_BRIDGE_SKIPPED",
"note": "快速版占位。正式版需 PROPKA 完成後再分析。"
}
},
"flags": [
"PROPKA_SKIPPED",
"SALT_BRIDGE_SKIPPED",
"STAGE15_MANUAL_COFACTOR"
],
"target": "COX2",
"pdb_id": "5IKT",
"cocrystal_het": "TLF",
"engines": {
"engine_b": {
"status": "complete",
"completed_at": "2026-04-06T19:00:36.943598",
"stages": [
"15",
"16",
"17",
"18"
]
}
},
"ready_for_engine_e": true,
"_timestamp": "2026-04-06T19:00:36.943598"
}