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internscience/scp/compound-to-drug-pipeline

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PublishedJune 16, 2026 at 11:17 PM

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version: "1.0.0" name: compound_to_drug_pipeline description: "Compound-to-Drug Analysis Pipeline - Full compound-to-drug pipeline: name-to-SMILES conversion, structure analysis, drug-likeness, and FDA drug lookup. Use this skill for drug development tasks involving NameToSMILES ChemicalStructureAnalyzer calculate mol drug chemistry get drug by name. Combines 4 tools from 4 SCP server(s)."

Compound-to-Drug Analysis Pipeline

Discipline: Drug Development | Tools Used: 4 | Servers: 4

Description

Full compound-to-drug pipeline: name-to-SMILES conversion, structure analysis, drug-likeness, and FDA drug lookup.

Tools Used

`NameToSMILES` from server-31 (sse) - https://scp.intern-ai.org.cn/api/v1/mcp/31/SciToolAgent-Chem
`ChemicalStructureAnalyzer` from server-28 (sse) - https://scp.intern-ai.org.cn/api/v1/mcp/28/InternAgent
`calculate_mol_drug_chemistry` from server-2 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool
`get_drug_by_name` from chembl-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL

Workflow

Convert name to SMILES
Analyze chemical structure
Calculate drug-likeness
Search in ChEMBL drug database

Test Case

Input

json

{
    "compound_name": "caffeine"
}

Expected Steps

Convert name to SMILES
Analyze chemical structure
Calculate drug-likeness
Search in ChEMBL drug database

Usage Example

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-31": "https://scp.intern-ai.org.cn/api/v1/mcp/31/SciToolAgent-Chem",
    "server-28": "https://scp.intern-ai.org.cn/api/v1/mcp/28/InternAgent",
    "server-2": "https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool",
    "chembl-server": "https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL"
}
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-31"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/31/SciToolAgent-Chem", "sse")
    sessions["server-28"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/28/InternAgent", "sse")
    sessions["server-2"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool", "streamable-http")
    sessions["chembl-server"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL", "streamable-http")
    # Execute workflow steps
    # Step 1: Convert name to SMILES
    result_1 = await sessions["server-31"].call_tool("NameToSMILES", arguments={})
    data_1 = parse(result_1)
    print(f"Step 1 result: {json.dumps(data_1, indent=2, ensure_ascii=False)[:500]}")
    # Step 2: Analyze chemical 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 drug-likeness
    result_3 = await sessions["server-2"].call_tool("calculate_mol_drug_chemistry", arguments={})
    data_3 = parse(result_3)
    print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}")
    # Step 4: Search in ChEMBL drug database
    result_4 = await sessions["chembl-server"].call_tool("get_drug_by_name", 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())

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