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.
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.
Provides computational chemistry tools for LLMs, enabling molecular operations like SMILES processing and geometry manipulation via a modular agent and tool system.
MCP server exposing REINVENT4 generative molecular-design operations as validated, LLM-callable tools for drug discovery, including sampling, transfer learning, reinforcement learning, and molecular analysis.
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.
