PubChem SMILES Search

Usage

python
1import asyncio
2import json
3from contextlib import AsyncExitStack
4from mcp.client.streamable_http import streamablehttp_client
5from mcp import ClientSession
6
7class OrigeneClient:
8    def __init__(self, server_url: str, api_key: str):
9        self.server_url = server_url
10        self.api_key = api_key
11        self.session = None
12
13    async def connect(self):
14        try:
15            self.transport = streamablehttp_client(url=self.server_url, headers={"SCP-HUB-API-KEY": self.api_key})
16            self._stack = AsyncExitStack()
17            await self._stack.__aenter__()
18            self.read, self.write, self.get_session_id = await self._stack.enter_async_context(self.transport)
19            self.session_ctx = ClientSession(self.read, self.write)
20            self.session = await self._stack.enter_async_context(self.session_ctx)
21            await self.session.initialize()
22            return True
23        except Exception as e:
24            return False
25
26    async def disconnect(self):
27        """Disconnect from server"""
28        try:
29            if hasattr(self, '_stack'):
30                await self._stack.aclose()
31            print("✓ already disconnect")
32        except Exception as e:
33            print(f"✗ disconnect error: {e}")
34    def parse_result(self, result):
35        if isinstance(result, dict):
36            content_list = result.get("content") or []
37        else:
38            content_list = getattr(result, "content", []) or []
39        texts = []
40        for item in content_list:
41            if isinstance(item, dict):
42                if item.get("type") == "text":
43                    texts.append(item.get("text") or "")
44            else:
45                if getattr(item, "type", None) == "text":
46                    texts.append(getattr(item, "text", "") or "")
47        return "".join(texts)
48
49## Initialize and use
50client = OrigeneClient("https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem", "<your-api-key>")
51await client.connect()
52
53result = await client.session.call_tool("search_pubchem_by_smiles", arguments={"smiles": "C[C@H](N)C(=O)O"})
54print(client.parse_result(result))
55
56await client.disconnect()

Tool: search_pubchem_by_smiles

• Args: smiles (str) - SMILES notation
• Returns: PubChem compound data including CID, name, properties

Use Cases

• Compound identification, chemical property lookup, drug database search