🚀 Introducing RDKit Copilot: Agentic Access to RDKit for LLMs

🧰 RDKit Copilot is our new open-source MCP server that gives any LLM seamless, agent-level access to RDKit using natural language. No coding required.

🥅 Goal: Expose every function in RDKit 2025.3.1 through an MCP Server

🔗 Contribute to making RDKit accessible to LLMs through an open MCP server

💬 Contribute, test, suggest features. We are building it with you.

pip install -e .

# settings flag optional
python run_server.py --settings=settings.yaml

export OPENAI_API_KEY="sk-proj-xxx"
python run_client.py

# settings flag optional
python list_tools.py --settings=settings.yaml