SpectrAI-Initiative/chembl-molecule-search

ChEMBL Molecule Search

Usage

1. MCP Server Definition

import asyncio
import json
from contextlib import AsyncExitStack
from mcp.client.streamable_http import streamablehttp_client
from mcp import ClientSession

class OrigeneClient:
    """Origene-ChEMBL MCP Client"""

    def __init__(self, server_url: str, api_key: str):
        self.server_url = server_url
        self.api_key = api_key
        self.session = None

    async def connect(self):
        try:
            self.transport = streamablehttp_client(
                url=self.server_url,
                headers={"SCP-HUB-API-KEY": self.api_key}
            )
            self._stack = AsyncExitStack()
            await self._stack.__aenter__()
            self.read, self.write, self.get_session_id = await self._stack.enter_async_context(self.transport)
            self.session_ctx = ClientSession(self.read, self.write)
            self.session = await self._stack.enter_async_context(self.session_ctx)
            await self.session.initialize()
            return True
        except Exception as e:
            print(f"✗ connect failure: {e}")
            return False

    async def disconnect(self):
        """Disconnect from server"""
        try:
            if hasattr(self, '_stack'):
                await self._stack.aclose()
            print("✓ already disconnect")
        except Exception as e:
            print(f"✗ disconnect error: {e}")
    def parse_result(self, result):
        if isinstance(result, dict):
            content_list = result.get("content") or []
        else:
            content_list = getattr(result, "content", []) or []
        texts = []
        for item in content_list:
            if isinstance(item, dict):
                if item.get("type") == "text":
                    texts.append(item.get("text") or "")
            else:
                if getattr(item, "type", None) == "text":
                    texts.append(getattr(item, "text", "") or "")
        return "".join(texts)

2. ChEMBL Molecule Search Workflow

Implementation:

## Initialize client
client = OrigeneClient(
    "https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL",
    "<your-api-key>"
)

if not await client.connect():
    print("connection failed")
    exit()

## Search for molecule by name
result = await client.session.call_tool(
    "get_molecule_by_name",
    arguments={
        "molecule_name": "aspirin"
    }
)

result_data = client.parse_result(result)
print(result_data)

await client.disconnect()

Tool Descriptions

Origene-ChEMBL Server:

• get_molecule_by_name: Search ChEMBL for molecule information
  • Args:
    • molecule_name (str): Molecule name to search
  • Returns: ChEMBL molecule data including structure and bioactivity

Use Cases

• Drug discovery research
• Bioactivity data retrieval
• Chemical structure lookup
• Target-based screening