drugsda-rgroup-sampling

name	drugsda-rgroup-sampling
description	Generate new molecules sampling from the input scaffold.
license	MIT license
metadata	{"skill-author":"PJLab"}

Molecule Generation

Usage

1. MCP Server Definition

import json
from mcp.client.streamable_http import streamablehttp_client
from mcp import ClientSession

class DrugSDAClient:    
    def __init__(self, server_url: str):
        self.server_url = server_url
        self.session = None
        
    async def connect(self):
        print(f"server url: {self.server_url}")
        try:
            .transport = streamablehttp_client(
                url=.server_url,
                headers={: }
            )
            .read, .write, .get_session_id =  .transport.__aenter__()
            
            .session_ctx = ClientSession(.read, .write)
            .session =  .session_ctx.__aenter__()

             .session.initialize()
            session_id = .get_session_id()
            
            ()
             
            
         Exception  e:
            ()
             traceback
            traceback.print_exc()
             
    
      ():
        :
             .session:
                 .session_ctx.__aexit__(, , )
             (, ):
                 .transport.__aexit__(, , )
            ()
         Exception  e:
            ()
    
     ():
        :
             (result, )  result.content:
                content = result.content[]
                 (content, ):
                     json.loads(content.text)
             (result)
         Exception  e:
             {: , : (result)}