tandemai-inc/rdkit-mcp-server
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RDKit MCP Server is an open-source server that allows language models to interact with RDKit using natural language, providing agent-level access to RDKit functions.
RDKit MCP Server: Agentic Access to RDKit for LLMs
RDKit MCP Server is an open-source MCP server that enables language models to interact with RDKit through natural language. The goal is to provide agent-level access to every function in RDKit 2025.3.1 without writing any code.
Features
- Seamless Integration: Exposes RDKit functions via the Model Context Protocol (MCP).
- Language Model Support: Connect any LLM that supports the MCP protocol.
- CLI Client: Includes a command-line client powered by OpenAI for quick experimentation.
Table of Contents
Installation
Install the package:
pip install .
Usage
Start the Server
python run_server.py [--settings settings.yaml]
See settings.example.yaml for setting options
Once the server is running, any MCP-compliant LLM can connect. For example, see the Claude Desktop quickstart.
CLI Client
A CLI client is included for rapid prototyping with OpenAI:
export OPENAI_API_KEY="sk-proj-xxx"
python run_client.py
Available Tools
List all available RDKit tools exposed by the server:
python list_tools.py [--settings settings.yaml]
Contributing
We welcome contributions, feature requests, and bug reports:
See CONTRIB.md for guidelines on how to get started.
Together, we can make RDKit accessible to a wider range of applications through natural language interfaces.