Chemical Safety Assessment

---
name: chemical_safety_assessment
description: "Chemical Safety Assessment - Assess chemical safety: PubChem compound info, FDA drug data, ADMET prediction, and structural alerts from ChEMBL. Use this skill for chemical safety tasks involving get general info by compound name get warnings and cautions by drug name pred molecule admet get compound structural alert. Combines 4 tools from 4 SCP server(s)."
---

# Chemical Safety Assessment

**Discipline**: Chemical Safety | **Tools Used**: 4 | **Servers**: 4

## Description

Assess chemical safety: PubChem compound info, FDA drug data, ADMET prediction, and structural alerts from ChEMBL.

## Tools Used

- **`get_general_info_by_compound_name`** from `pubchem-server` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem`
- **`get_warnings_and_cautions_by_drug_name`** from `fda-drug-server` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/14/Origene-FDADrug`
- **`pred_molecule_admet`** from `server-3` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model`
- **`get_compound_structural_alert`** from `chembl-server` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL`

## Workflow

1. Get PubChem compound info
2. Get FDA warnings
3. Predict ADMET toxicity
4. Check structural alerts from ChEMBL

## Test Case

### Input
```json
{
    "compound_name": "acetaminophen",
    "smiles": "CC(=O)Nc1ccc(O)cc1"
}
```

### Expected Steps
1. Get PubChem compound info
2. Get FDA warnings
3. Predict ADMET toxicity
4. Check structural alerts from ChEMBL

## Usage Example

> **Note:** Replace `sk-b04409a1-b32b-4511-9aeb-22980abdc05c` with your own SCP Hub API Key. You can obtain one from the [SCP Platform](https://scphub.intern-ai.org.cn).

```python
import asyncio
import json
from contextlib import AsyncExitStack
from mcp import ClientSession
from mcp.client.streamable_http import streamablehttp_client
from mcp.client.sse import sse_client

SERVERS = {
    "pubchem-server": "https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem",
    "fda-drug-server": "https://scp.intern-ai.org.cn/api/v1/mcp/14/Origene-FDADrug",
    "server-3": "https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model",
    "chembl-server": "https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL"
}

async def connect(url, stack):
    transport = streamablehttp_client(url=url, headers={"SCP-HUB-API-KEY": "sk-b04409a1-b32b-4511-9aeb-22980abdc05c"})
    read, write, _ = await stack.enter_async_context(transport)
    ctx = ClientSession(read, write)
    session = await stack.enter_async_context(ctx)
    await session.initialize()
    return session

def parse(result):
    try:
        if hasattr(result, 'content') and result.content:
            c = result.content[0]
            if hasattr(c, 'text'):
                try: return json.loads(c.text)
                except: return c.text
        return str(result)
    except: return str(result)

async def main():
    async with AsyncExitStack() as stack:
        # Connect to required servers
        sessions = {}
        sessions["pubchem-server"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem", stack)
        sessions["fda-drug-server"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/14/Origene-FDADrug", stack)
        sessions["server-3"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model", stack)
        sessions["chembl-server"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL", stack)

        # Execute workflow steps
        # Step 1: Get PubChem compound info
        result_1 = await sessions["pubchem-server"].call_tool("get_general_info_by_compound_name", arguments={})
        data_1 = parse(result_1)
        print(f"Step 1 result: {json.dumps(data_1, indent=2, ensure_ascii=False)[:500]}")

        # Step 2: Get FDA warnings
        result_2 = await sessions["fda-drug-server"].call_tool("get_warnings_and_cautions_by_drug_name", arguments={})
        data_2 = parse(result_2)
        print(f"Step 2 result: {json.dumps(data_2, indent=2, ensure_ascii=False)[:500]}")

        # Step 3: Predict ADMET toxicity
        result_3 = await sessions["server-3"].call_tool("pred_molecule_admet", arguments={})
        data_3 = parse(result_3)
        print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}")

        # Step 4: Check structural alerts from ChEMBL
        result_4 = await sessions["chembl-server"].call_tool("get_compound_structural_alert", arguments={})
        data_4 = parse(result_4)
        print(f"Step 4 result: {json.dumps(data_4, indent=2, ensure_ascii=False)[:500]}")

        # Cleanup
        print("Workflow complete!")

if __name__ == "__main__":
    asyncio.run(main())
```