RDKit Copilot
Provides large language models with seamless, agent-level access to RDKit functionalities through natural language, eliminating the need for coding.
About
RDKit Copilot is an open-source MCP server designed to empower large language models with seamless, agent-level access to the extensive capabilities of the RDKit cheminformatics library. It allows LLMs to interact with RDKit using natural language commands, completely removing the requirement for traditional coding. The project's ambitious goal is to expose every function available in RDKit 2025.3.1, making advanced chemical computation and drug discovery tasks accessible and intuitive for AI agents.
Key Features
- No coding required for RDKit operations
- Aims to expose comprehensive RDKit 2025.3.1 functionality
- Agent-level RDKit access for LLMs
- Natural language interface for cheminformatics
- Open-source MCP server architecture
- 13 GitHub stars
Use Cases
- Enabling non-programmers to leverage RDKit for chemical research and analysis
- Automating cheminformatics tasks and drug discovery workflows using natural language
- Integrating RDKit capabilities into LLM-powered applications
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