compound_database_crossref: Скилл для поиска соединений

--- name: compound_database_crossref description: "Cross-Database Compound Lookup - Cross-reference compound across databases: PubChem, ChEMBL, KEGG, and CAS number lookup. Use this skill for chemical information tasks involving get compound by name get molecule by name kegg find CASToPrice. Combines 4 tools from 4 SCP server(s)." --- # Cross-Database Compound Lookup **Discipline**: Chemical Information | **Tools Used**: 4 | **Servers**: 4 ## Description Cross-reference compound across databases: PubChem, ChEMBL, KEGG, and CAS number lookup. ## Tools Used - **`get_compound_by_name`** from `pubchem-server` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem` - **`get_molecule_by_name`** from `chembl-server` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL` - **`kegg_find`** from `kegg-server` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/5/Origene-KEGG` - **`CASToPrice`** from `server-30` (sse) - `https://scp.intern-ai.org.cn/api/v1/mcp/30/SciToolAgent-Mat` ## Workflow 1. Get PubChem entry 2. Get ChEMBL molecule entry 3. Search KEGG 4. Look up CAS number and pricing ## Test Case ### Input ```json { "compound_name": "aspirin" } ``` ### Expected Steps 1. Get PubChem entry 2. Get ChEMBL molecule entry 3. Search KEGG 4. Look up CAS number and pricing ## Usage Example > **Note:** Replace `sk-b04409a1-b32b-4511-9aeb-22980abdc05c` with your own SCP Hub API Key. You can obtain one from the [SCP Platform](https://scphub.intern-ai.org.cn). ```python import asyncio import json from contextlib import AsyncExitStack from mcp import ClientSession from mcp.client.streamable_http import streamablehttp_client from mcp.client.sse import sse_client SERVERS = { "pubchem-server": "https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem", "chembl-server": "https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL", "kegg-server": "https://scp.intern-ai.org.cn/api/v1/mcp/5/Origene-KEGG", "server-30": "https://scp.intern-ai.org.cn/api/v1/mcp/30/SciToolAgent-Mat" } async def connect(url, stack): transport = streamablehttp_client(url=url, headers={"SCP-HUB-API-KEY": "sk-b04409a1-b32b-4511-9aeb-22980abdc05c"}) read, write, _ = await stack.enter_async_context(transport) ctx = ClientSession(read, write) session = await stack.enter_async_context(ctx) await session.initialize() return session 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(): async with AsyncExitStack() as stack: # Connect to required servers sessions = {} sessions["pubchem-server"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem", stack) sessions["chembl-server"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL", stack) sessions["kegg-server"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/5/Origene-KEGG", stack) sessions["server-30"] = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/30/SciToolAgent-Mat", stack) # Execute workflow steps # Step 1: Get PubChem entry result_1 = await sessions["pubchem-server"].call_tool("get_compound_by_name", arguments={}) data_1 = parse(result_1) print(f"Step 1 result: {json.dumps(data_1, indent=2, ensure_ascii=False)[:500]}") # Step 2: Get ChEMBL molecule entry result_2 = await sessions["chembl-server"].call_tool("get_molecule_by_name", arguments={}) data_2 = parse(result_2) print(f"Step 2 result: {json.dumps(data_2, indent=2, ensure_ascii=False)[:500]}") # Step 3: Search KEGG result_3 = await sessions["kegg-server"].call_tool("kegg_find", arguments={}) data_3 = parse(result_3) print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}") # Step 4: Look up CAS number and pricing result_4 = await sessions["server-30"].call_tool("CASToPrice", 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()) ```