SpectrAI-Initiative/pubchem_deep_dive

PubChem Deep Dive Analysis

Discipline: Chemical Databases | Tools Used: 5 | Servers: 1

Description

Deep dive into PubChem: compound info, bioassay summary, 3D conformers, synonyms, and general description.

Tools Used

• get_pubchem_compound_by_cid from pubchem-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem
• get_assay_summary_by_cid from pubchem-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem
• get_conformers_by_cid from pubchem-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem
• get_compound_synonyms_by_name from pubchem-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem
• get_general_info_by_compound_name from pubchem-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem

Workflow

1. Get full compound info
2. Get bioassay summary
3. Get 3D conformers
4. Get all synonyms
5. Get general description

Test Case

Input

{
    "compound_name": "aspirin",
    "cid": 2244
}

Expected Steps

1. Get full compound info
2. Get bioassay summary
3. Get 3D conformers
4. Get all synonyms
5. Get general description

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.

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"
}

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)

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

        # Step 2: Get bioassay summary
        result_2 = await sessions["pubchem-server"].call_tool("get_assay_summary_by_cid", arguments={})
        data_2 = parse(result_2)
        print(f"Step 2 result: {json.dumps(data_2, indent=2, ensure_ascii=False)[:500]}")

        # Step 3: Get 3D conformers
        result_3 = await sessions["pubchem-server"].call_tool("get_conformers_by_cid", arguments={})
        data_3 = parse(result_3)
        print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}")

        # Step 4: Get all synonyms
        result_4 = await sessions["pubchem-server"].call_tool("get_compound_synonyms_by_name", arguments={})
        data_4 = parse(result_4)
        print(f"Step 4 result: {json.dumps(data_4, indent=2, ensure_ascii=False)[:500]}")

        # Step 5: Get general description
        result_5 = await sessions["pubchem-server"].call_tool("get_general_info_by_compound_name", arguments={})
        data_5 = parse(result_5)
        print(f"Step 5 result: {json.dumps(data_5, indent=2, ensure_ascii=False)[:500]}")

        # Cleanup
        print("Workflow complete!")

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