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MCP servers tagged chemistry
19 live MCP servers tagged "chemistry", ranked by trust score. Tags come from package metadata and repository topics, so this list covers servers across every category that work with chemistry.
Chemgraph
Agentic framework for computational chemistry and materials science workflows
Rdkit MCP Server
MCP server that enables language models to interact with RDKit through natural language
Cdk Pywrapper
A Python wrapper for the Chemistry Development Kit (CDK)
Labmate MCP
Your AI lab companion — 78 MCP tools for literature, compounds, synthesis, benchwork, peptides & publication writing
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.
Toxmcp
Umbrella repo for the ToxMCP Suite (docs, links, quickstart).
Chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Pubchem
Production-ready Model Context Protocol server for PubChem chemical data (PUG-REST + PUG-View).
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.
Posebusters MCP Server
Unofficial MCP server for PoseBusters – validate molecular poses via HTTP or Spaces using the Model Context Protocol (MCP).
Mozichem Hub
A modular Python toolkit for creating MCP modules tailored to chemical engineering and chemistry workflows.
laszlopere/mcp-molecules
molecules`.
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.
SmileyMCPB
An MCP bundle toolkit for manipulating and interpreting SMILES strings
Cdxml Toolkit Community
Community CDXML toolkit and MCP server.
Chemotion MCP
Model Context Protocol (MCP) server for Chemotion — search and edit your electronic lab notebook from Claude, Cursor, and other AI clients.
Awesome Materials AI
Curated list of language models, agents, and MCP servers for materials science and chemistry.
Grandmofty MCP
MCP server for querying Metal-Organic Framework databases