rdkit-mcp-server
Active·★ 42·MIT·Updated 2026-05-04
RDKit MCP Server is an open-source MCP server that enables language models to interact with RDKit through natural language, providing agent-level access to every function in RDKit 2025.3.1 without writing code. It includes a CLI client and supports any MCP-compliant LLM.
#cheminformatics#chemistry#drug-discovery#llm#mcp#mcp-server#mcp-servers#rdkit
01
Features
01Seamless integration via Model Context Protocol
02Supports any MCP-compliant language model
03Includes a CLI client for quick experimentation
02
Compatibility
Python
Python
Verified via docs
03
Quick start
1
$ pip install .
04
Use cases
↳Enabling LLMs to perform chemistry tasks via natural language
↳Quickly experimenting with RDKit functions
↳Integrating RDKit into MCP-compliant agents
05
Alternatives
chiasmus★ 217
Chiasmus is an MCP server that gives language models access to formal verification
context-engineering★ 171
[WIP] Context engineering: the art and science of shaping context-aware AI systems
Opendata.cat-MCP-Server★ 22
Opendata.cat MCP Server - Servidor MCP (Model Context Protocol) per interactuar amb les dades obertes públiques de diferents organismes Catalunya. Creat per Opendata.cat
UNO-MCP★ 14
Unified Narrative Operator MCP server — AI-powered prose expansion, repetition analysis & narrative enhancement
blockrun-mcp★ 391
BlockRun MCP Server — Access 41+ AI models in Claude Code with zero API keys. Pay-per-request via x402 micropayments.
Comments
Log in to leave a comment
No comments yet. Be the first!