Rdkit Chemical Informatics MCP Server

@s20ss

代码仓库

基本信息

分类

开发工具

传输方式

stdio

作者

s20ss

提交者

Shashank Shekhar Shukla

关于 Rdkit Chemical Informatics MCP Server

暂无概览

#rdkit#chemical-reactions

Rdkit Chemical Informatics 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": {
    "rdkit": {
      "command": "python",
      "args": [
        "-m",
        "mcp_rdkit"
      ]
    }
  }
}

Rdkit Chemical Informatics MCP Server 工具

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工具是从 README 中自动提取的。维护者可以在 ## Tools 标题下列出工具,即可填充这部分内容。

概览

What is Rdkit Chemical Informatics?

Rdkit Chemical Informatics integrates the RDKit library with the MCP (Model Context Protocol) framework to provide advanced chemical informatics tools. It is designed for users who need molecular visualization, descriptor calculation, and MCP server interaction.

How to use Rdkit Chemical Informatics?

Install the package via pip install mcp-rdkit, then run python -m mcp_rdkit to start the MCP server in stdio mode. Add the provided JSON configuration to your MCP config file to connect the server.

Key features of Rdkit Chemical Informatics

Generate images of molecules using RDKit.
Compute molecular descriptors (e.g., molecular weight, logP).
Communicate with an MCP server for chemical informatics tasks.
Runs as a stdio-based MCP server.
Includes helper functions for PIL-to-base64 conversion.

Use cases of Rdkit Chemical Informatics

Visualize chemical structures in an MCP-enabled application.
Calculate molecular properties for cheminformatics analysis.
Integrate RDKit capabilities into AI assistants via MCP.

常见问题

What does Rdkit Chemical Informatics do?

It wraps RDKit’s molecular visualization and descriptor calculation functions into an MCP server, allowing AI agents to perform chemical informatics tasks.

What are the runtime requirements?

Python 3.8 or higher, the RDKit library, and the MCP framework.

How do I install and run the server?

Install with `pip install mcp-rdkit` and run with `python -m mcp_rdkit`.

How do I configure it with an MCP client?

Add the following JSON to your MCP configuration: `{"rdkit-server": {"type": "stdio", "command": "python", "args": ["-m", "mcp_rdkit"]}}`.

What transport protocol does it use?

The server runs in stdio mode. No authentication is mentioned.

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