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Skill v1.0.0
currentAutomated scan100/100internscience/scp/drugsda-peptide-sampling
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PublishedJune 16, 2026 at 11:17 PM
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version: "1.0.0" name: drugsda-peptide-sampling description: Generate new peptide molecules sampling from the input peptide sequence. license: MIT license metadata: skill-author: PJLab
Molecule Generation
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. Peptide Sampling
The description of tool pepinvent_peptide_sampling_by_peptide.
tex
Generate new peptide molecules sampling from the input peptide sequence.Args:peptide (str): SMILES representation of a peptide sequence, with amino acid residues separated by '|?|', e.g., 'N[C@@H](CCCCN)C(=O)|?|N[C@@H](CC(C)C)C(=O)|?|N[C@@H](CCCNC(=N)N)C(=O)'n (int): Number of molecules for samplingfilter_preset (str): Filter preset, options: ['none', 'minimal', 'default', 'strict'], default is 'default'mw_min (float): Minimum molecular weight, default is 0.0mw_max (float): Maximum molecular weight, default is 0.0Return:status (str): success/errormsg (str): messagesave_smiles_file (str): Path to the saved SMILES fileoutput_smiles_list (List[str]): List of generated SMILES strings
How to use tool pepinvent_peptide_sampling_by_peptide :
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("pepinvent_peptide_sampling_by_peptide",arguments={"peptide": smiles,"n": n,"filter_preset": filter_type,"mw_min": mw_min,"mw_max": mw_max})result = client.parse_result(response)output_smiles_list = result["output_smiles_list"]await client.disconnect()