MCP server for Ketcher chemical structure editor integration, enabling SMILES/MOL/InChI conversion, image generation, molecular property calculation, and validation.
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 chemistry-focused tools, enabling LLM agents to perform molecule parsing, format conversion, property lookup, and other chemistry operations with explainable responses.
An MCP server for deconstructing and analyzing Metal-Organic Framework (MOF) structures, including SBU and ligand identification, guest removal, and COF stacking analysis. It enables AI agents to perform automated chemical informatics and structural characterization on crystal structures via CIF files.
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.