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MCP servers tagged rdkit
14 live MCP servers tagged "rdkit", ranked by trust score. Tags come from package metadata and repository topics, so this list covers servers across every category that work with rdkit.
Rdkit MCP Server
MCP server that enables language models to interact with RDKit through natural language
ChemMCP
Chemistry tools for AI agents via the Model Context Protocol — validate, describe, draw, and look up compounds from PubChem and ChEMBL.
Chemdraw Skill
ChemDraw Skill for any AI agent: editable chemical structures, SAR and substrate-scope figures, paper figure reconstruction, and ChemDraw automation via MCP or Python/CLI.
Chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Novomcp Lite
Lightweight cheminformatics MCP server — RDKit properties and public-API search, no backend required.
Dsh Mol
本地优先的化学工作台：给 DeepSeek Harness（及任意 MCP 客户端）的化学基础工具 —— SMILES 校验(人话诊断/三级结果)、画分子、性质计算、格式互转、标准化、批量清洗。纯 RDKit，零网络。| Local-first chemistry workbench for AI agents over MCP.
Pharmforge
PharmForge — Scientific Agentic Integration Platform: hybrid RAG + RDKit (Morgan/Tanimoto/QED) + 5-agent DAG + sandbox code-gen + feedback loop for drug discovery
Smiles2iupac
Free, open-source SMILES → IUPAC name converter. PubChem-keyed lookup with OPSIN round-trip cross-validation. CLI, Python lib, Gradio web app, MCP server.
Novomcp
The open computational chemistry engine for drug discovery and materials science; MCP + REST + Workbench + Next.js dashboard, wrapping RDKit, GROMACS, AutoDock, OpenFold, Chai, Bo…
Chilecule
Agentic drug discovery workflows on fully open-source tooling: RDKit, AutoDock Vina/smina, fpocket, ChEMBL. MCP tool servers + Claude agents, with a retrospective validation harne…
SmileyMCPB
An MCP bundle toolkit for manipulating and interpreting SMILES strings
Cdxml Toolkit Community
Community CDXML toolkit and MCP server.
Freechemdraw MCP
Official documentation and integration examples for FreeChemDraw MCP — chemical structure tools for AI agents.
Lead Optimization
RDKit scaffold-hopping and lead-optimization service for the NovoMCP engine