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PubChem MCP Server

@JackKuo666

代码仓库

基本信息

分类

其他

传输方式

stdio

作者

JackKuo666

关于 PubChem MCP Server

🧪 Enable AI assistants to search and access chemical compound information through a simple MCP interface.

#pubchem#chemical-information#ai-assistant

PubChem MCP Server 配置

使用下面的配置,将此服务器添加到你的 MCP 客户端。

{
  "mcpServers": {
    "PubChem-MCP-Server": {
      "command": "npx",
      "args": [
        "-y",
        "@smithery/cli@latest",
        "install",
        "@JackKuo666/pubchem-mcp-server",
        "--client",
        "claude",
        "--config",
        "{}"
      ]
    }
  }
}

PubChem MCP Server 工具

工具列表暂未提供

当前收录暂时没有可展示的工具列表，不代表服务没有工具。请查阅项目文档了解支持的能力。

点击上方按钮,在临时沙箱中运行此服务器并实时获取工具列表。

概览

What is PubChem MCP Server?

PubChem MCP Server is a bridge between AI assistants and PubChem’s chemical database through the Model Context Protocol (MCP). It allows AI models to search for chemical compounds and access detailed information programmatically.

How to use PubChem MCP Server?

Install via Smithery (e.g., npx -y @smithery/cli@latest install @JackKuo666/pubchem-mcp-server --client claude) or manually with uv tool install pubchem-mcp-server. Start the server with python pubchem_server.py. The server provides MCP tools such as search_pubchem_by_name, search_pubchem_by_smiles, get_pubchem_compound_by_cid, and search_pubchem_advanced.

Key features of PubChem MCP Server

  • Compound search by name, SMILES, or CID
  • Access molecular structures and identifiers
  • Retrieve detailed chemical and physical properties
  • Advanced search combining multiple parameters

Use cases of PubChem MCP Server

  • Query chemical compounds by name, SMILES, or CID
  • Get detailed compound information including IUPAC name, formula, weight, and properties
  • Perform advanced searches with multiple parameters (name, formula, SMILES, CID)
  • Integrate chemical data retrieval into AI assistant workflows

常见问题

1

What is PubChem MCP Server?

It is a server that enables AI assistants to search and access chemical compound information from PubChem via the Model Context Protocol.

2

How do I install PubChem MCP Server?

You can install it automatically via Smithery or manually using `uv tool install pubchem-mcp-server`. For development, clone the repository and set up a virtual environment with `uv pip install -r requirements.txt`.

3

What tools does the server provide?

It offers four MCP tools: `search_pubchem_by_name`, `search_pubchem_by_smiles`, `get_pubchem_compound_by_cid`, and `search_pubchem_advanced`.

4

Can I use PubChem MCP Server with Claude Desktop?

Yes, add the server configuration to `claude_desktop_config.json` with the command pointing to `python -m pubchem-mcp-server` (or a full path on Windows).

5

What are the dependencies?

Python 3.10+, FastMCP, pubchempy, pandas, and other standard libraries. Install with `pip install mcp pubchempy pandas`.

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