smiles_comprehensive_analysis

• is_valid_smiles from server-2 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool • ChemicalStructureAnalyzer from server-28 (sse) - https://scp.intern-ai.org.cn/api/v1/mcp/28/InternAgent • calculate_mol_basic_info from server-2 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool • pred_molecule_admet from server-3 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model

> Note: Replace <YOUR_SCP_HUB_API_KEY> with your own SCP Hub API Key. You can obtain one from the SCP Platform. `python import asyncio import json from mcp import ClientSession from mcp.client.streamable_http import streamablehttp_client from mcp.client.sse import sse_client SERVERS = { "server-2": "https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool", "server-28": "https://scp.intern-ai.org.cn/api/v1/mcp/28/InternAgent", "server-3": "https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model" } async def connect(url, transport_type): transport = streamablehttp_client(url=url, headers={"SCP-HUB-API-KEY": "<YOUR_SCP_HUB_API_KEY>"}) read, write, _ = await transport.__aenter__() ctx = ClientSession(read, write) session = await ctx.__aenter__() await session.initialize() return session, ctx, transport 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(): # Connect to required servers sessions = {} sessions["server-2"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool", "streamable-http") sessions["server-28"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/28/InternAgent", "sse") sessions["server-3"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model", "streamable-http") # Execute workflow steps # Step 1: Validate SMILES result_1 = await sessions["server-2"].call_tool("is_valid_smiles", arguments={}) data_1 = parse(result_1) print(f"Step 1 result: {json.dumps(data_1, indent=2, ensure_ascii=False)[:500]}") # Step 2: Analyze structure result_2 = await sessions["server-28"].call_tool("ChemicalStructureAnalyzer", arguments={}) data_2 = parse(result_2) print(f"Step 2 result: {json.dumps(data_2, indent=2, ensure_ascii=False)[:500]}") # Step 3: Calculate molecular descriptors result_3 = await sessions["server-2"].call_tool("calculate_mol_basic_info", arguments={}) data_3 = parse(result_3) print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}") # Step 4: Predict ADMET result_4 = await sessions["server-3"].call_tool("pred_molecule_admet", arguments={}) data_4 = parse(result_4) print(f"Step 4 result: {json.dumps(data_4, indent=2, ensure_ascii=False)[:500]}") # Cleanup print("Workflow complete!") if __name__ == "__main__": asyncio.run(main()) `

Discipline: Cheminformatics | Tools Used: 4 | Servers: 3

Comprehensive SMILES analysis: validate, convert name, compute all molecular descriptors, and predict ADMET.