molecular-similarity-search

name	molecular-similarity-search
description	Search for similar molecules using Tanimoto similarity with Morgan fingerprints to identify structurally related compounds.
license	MIT license
metadata	{"skill-author":"PJLab"}

Molecular Similarity 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 DrugSDAClient:
    """DrugSDA-Tool MCP Client"""

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

      ():
        
        ()
        :
            .transport = streamablehttp_client(
                url=.server_url,
                headers={: .api_key}
            )
            ._stack = AsyncExitStack()
             ._stack.__aenter__()
            .read, .write, .get_session_id =  ._stack.enter_async_context(.transport)

            .session_ctx = ClientSession(.read, .write)
            .session =  ._stack.enter_async_context(.session_ctx)

             .session.initialize()
            session_id = .get_session_id()

            ()
             

         Exception  e:
            ()
             

      ():
        
        :
             (, ):
                 ._stack.aclose()
            ()
         Exception  e:
            ()
     ():
        
        :
             (result, )  result.content:
                content = result.content[]
                 (content, ):
                     json.loads(content.text)
             (result)
         Exception  e:
             {: , : (result)}