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MCP servers tagged cheminformatics
25 live MCP servers tagged "cheminformatics", ranked by trust score. Tags come from package metadata and repository topics, so this list covers servers across every category that work with cheminformatics.
Rdkit MCP Server
MCP server that enables language models to interact with RDKit through natural language
Alphafold MCP Server
A comprehensive Model Context Protocol (MCP) server that provides access to the AlphaFold Protein Structure Database through a rich set of tools and resources for protein structur…
Pubchem MCP Server
A comprehensive Model Context Protocol (MCP) server for accessing the PubChem chemical database. This server provides access to over 110 million chemical compounds with extensive…
Surechembl MCP Server
A comprehensive Model Context Protocol (MCP) server for accessing the SureChEMBL chemical patent database.
MCP
MCP server for 200M+ patents, scientific literature, chemistry and pharma records. Search prior art and R&D intelligence powered by PatSnap's proprietary databases via Claude, Cur…
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.
Aqm
Build AI agent teams in YAML with queues, sessions, and quality gates for code-free orchestration
AlterLab Academic Skills
183 evaluated academic Claude/agent skills across 13 research domains — bioinformatics, cheminformatics, data science, databases, clinical & more. Every skill ships an executable…
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).
Pubchem
Production-ready Model Context Protocol server for PubChem chemical data (PUG-REST + PUG-View).
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.
Chemspace MCP
MCP server enabling AI agents to search for synthesizable building blocks and screening compounds
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…
Mychem MCP
MCP server for MyChem.info API
SmileyMCPB
An MCP bundle toolkit for manipulating and interpreting SMILES strings
Chemotion MCP
Model Context Protocol (MCP) server for Chemotion — search and edit your electronic lab notebook from Claude, Cursor, and other AI clients.
Scikit
A unified life science data layer for your AI agents - genomics, proteomics, drug discovery, clinical trials across 300+ databases.
Freechemdraw MCP
Official documentation and integration examples for FreeChemDraw MCP — chemical structure tools for AI agents.