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routes/agent.py

@@ -0,0 +1,70 @@
+from fastapi import APIRouter, Header, HTTPException
+from pydantic import BaseModel
+from firebase_auth import verify_token
+from agent.toxicologist_agent import ToxicologistAgent
+from agent.structural_alerts import identify_structural_alerts
+from config import TASK_NAMES
+
+router = APIRouter(prefix="/api")
+
+
+class AgentRequest(BaseModel):
+    smiles: str
+    predictions: list
+    shap_attributions: list[float]
+    high_impact_atoms: list[int]
+    target_assay: str = "NR-AR"
+
+
+class AgentResponse(BaseModel):
+    target_assay: str
+    risk_level: str
+    toxicophore_assessment: str
+    biochemical_mechanism: str
+    structural_alerts_found: list
+    bioisosteric_replacements: list
+    confidence: str
+
+
+_agent = None
+
+
+def get_agent():
+    global _agent
+    if _agent is None:
+        _agent = ToxicologistAgent()
+    return _agent
+
+
+@router.post("/agent")
+async def agent_analysis(request: AgentRequest, authorization: str = Header(...)):
+    await verify_token(authorization)
+
+    agent = get_agent()
+
+    alerts = identify_structural_alerts(
+        request.smiles,
+        high_attribution_indices=request.high_impact_atoms,
+    )
+
+    try:
+        report = agent.generate_report(
+            smiles=request.smiles,
+            target_assay=request.target_assay,
+            predictions=request.predictions,
+            shap_attributions=request.shap_attributions,
+            high_attr_indices=request.high_impact_atoms,
+            alerts_found=alerts,
+        )
+    except Exception as e:
+        raise HTTPException(status_code=500, detail=f"Agent analysis failed: {str(e)}")
+
+    return AgentResponse(
+        target_assay=report.target_assay,
+        risk_level=report.risk_level,
+        toxicophore_assessment=report.toxicophore_assessment,
+        biochemical_mechanism=report.biochemical_mechanism,
+        structural_alerts_found=alerts,
+        bioisosteric_replacements=report.bioisosteric_replacements,
+        confidence=report.confidence,
+    )