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Skill v1.0.1
currentAutomated scan100/100internscience/scp/drugsda-drug-likeness
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PublishedJune 16, 2026 at 11:16 PM
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SKILL.md · 108 lines · 3.3 KB
version: "1.0.1" name: drugsda-drug-likeness description: Compute the drug-likeness metrics (QED score and Number of violations of Lipinski's Rule of Five) of the input candidate molecules (SMILES format). license: MIT license metadata: skill-author: PJLab
Molecular Drug-likeness Metrics Calculation
Usage
1. MCP Server Definition
python
import jsonfrom mcp.client.streamable_http import streamablehttp_clientfrom mcp import ClientSessionclass DrugSDAClient:def __init__(self, server_url: str):self.server_url = server_urlself.session = Noneasync def connect(self):print(f"server url: {self.server_url}")try:self.transport = streamablehttp_client(url=self.server_url,headers={"SCP-HUB-API-KEY": "sk-a0033dde-b3cd-413b-adbe-980bc78d6126"})self.read, self.write, self.get_session_id = await self.transport.__aenter__()self.session_ctx = ClientSession(self.read, self.write)self.session = await self.session_ctx.__aenter__()await self.session.initialize()session_id = self.get_session_id()print(f"✓ connect success")return Trueexcept Exception as e:print(f"✗ connect failure: {e}")import tracebacktraceback.print_exc()return Falseasync def disconnect(self):try:if self.session:await self.session_ctx.__aexit__(None, None, None)if hasattr(self, 'transport'):await self.transport.__aexit__(None, None, None)print("✓ already disconnect")except Exception as e:print(f"✗ disconnect error: {e}")def parse_result(self, result):try:if hasattr(result, 'content') and result.content:content = result.content[0]if hasattr(content, 'text'):return json.loads(content.text)return str(result)except Exception as e:return {"error": f"parse error: {e}", "raw": str(result)}
2. Drug-likeness Calculation
The description of tool calculate_mol_drug_chemistry.
tex
Compute key drug-likeness metrics for each SMILES.Args:smiles_list (List[str]): List of input SMILES strings, (e.g., ["N[C@@H](Cc1ccc(O)cc1)C(=O)O", "CC(C)C1=CC=CC=C1"])Return:status (str): success/errormsg (str): messagemetrics (List[dict]): List of dict, each containing feature keys.--smiles (str): A SMILES string of smiles_list--qed (float): Quantitative Estimate of Drug-likeness (QED) score--lipinski_rule_of_5_violations (int): Number of violations of Lipinski's Rule of Five
How to use tool calculate_mol_drug_chemistry :
python
client = DrugSDAClient("https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool")if not await client.connect():print("connection failed")returnresponse = await client.session.call_tool("calculate_mol_drug_chemistry",arguments={"smiles_list": smiles_list})result = client.parse_result(response)druglikeness_metrics = result["metrics"]await client.disconnect()