An MCP server that gives LLMs native access to cheminformatics and molecular ML tools, enabling molecular structure manipulation, descriptor calculation, ML model training, and analysis report generation through natural conversation.
An MCP server for quantum chemistry that enables LLMs to perform electronic structure analysis, parse calculation outputs, and generate 3D orbital visualizations. It integrates tools like PySCF, cclib, and py3Dmol to facilitate molecular structure manipulation and bonding analysis through natural language.
A self-driving cheminformatics MCP server that dynamically exposes a growing library of RDKit-based molecular analysis tools (fingerprints, descriptors, substructure matching, drug-likeness filters, and more) as MCP tools, with each skill autonomously implemented and tested by an agent loop without human intervention.
ChemMCP is an easy-to-use and extensible chemistry toolkit for LLMs and AI assistants, enabling molecular analysis, property prediction, and reaction synthesis tasks without domain-specific training.
