chemistry MCP servers & tools

16 Model Context Protocol servers tagged “chemistry”, ranked by usage. Connect any of them to Claude Desktop, Cursor or Windsurf in one step.

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ChemCP
MCP App that renders 2D molecular structures from SMILES using RDKit.js
Developer Tools
Upvotes: 0Installs: 0GitHub stars: 2
Chembl
ChEMBL MCP — drug discovery database (EBI).
Databases
Upvotes: 0Installs: 0GitHub stars: —
Cactus
NCI CACTUS Chemical Identifier Resolver MCP.
Developer Tools
Upvotes: 0Installs: 0GitHub stars: —
ChemDraw MCP (unofficial)
Molecule names or SMILES to 2D structures, reactions, mechanisms, spectra - offline via RDKit.
Developer Tools
Upvotes: 0Installs: 0GitHub stars: 18
Dense Evolution
Real quantum circuit simulator, VQE, molecular Hamiltonians, QM/MM forces, and MD via 21 tools.
Developer Tools
Upvotes: 0Installs: 0GitHub stars: 17
Pubchem MCP Server
MCP server for PubChem. Search compounds, properties, safety, bioactivity, xrefs, and summaries.
Biology & Bioinformatics
Upvotes: 0Installs: 0GitHub stars: 10
MCP Molecules
laszlopere
Chemistry toolbox computed from authoritative data: molecular weight / molar mass of any formula (nested groups, isotope labels, propagated NIST uncertainties, percent composition), isotope-distribution mass spectra (m/z peaks for a given charge), and name⇆formula lookup with isomer resolution. Element masses from the NIST Atomic Weights and Isotopic Compositions database; offline and deterministic, with an optional on-by-default online fallback (PubChem/Wikidata/EPA CompTox) that can be disabled. uvx mcp-molecules.
Research
Upvotes: 0Installs: 0GitHub stars: 1
Live Chemdraw MCP
Connects AI assistants to a live ChemDraw window on Windows via COM automation.
Developer Tools
Upvotes: 0Installs: 0GitHub stars: 1
HEA Bench
High-entropy alloy and oxide descriptors and phase-prediction rules, with provenance.
Developer Tools
Upvotes: 0Installs: 0GitHub stars: 1
Anvil
Local physics/chemistry bench as MCP: plain words in, 12-domain simulations out.
Developer Tools
Upvotes: 0Installs: 0GitHub stars: 1
Q
Quantum Artificer
Scientific compute for AI agents: symbolic, numerical, quantum, chemistry, ODE. Paid via x402.
Finance & Fintech
Upvotes: 0Installs: 0GitHub stars: —
DECIMER MCP Server
MCP server for DECIMER image-to-SMILES chemical structure recognition
Developer Tools
Upvotes: 0Installs: 0GitHub stars: —
Mychem
MyChem.info MCP.
Biology, Medicine and Bioinformatics
Upvotes: 0Installs: 0GitHub stars: —
Chemistry
Deterministic chemistry MCP for AI agents — 130+ tools across 17 suites (ADMET, ICH M7/Q1).
Developer Tools
Upvotes: 0Installs: 0GitHub stars: —
Pubchem
PubChem MCP — NIH chemistry compound database (no auth)
Databases
Upvotes: 0Installs: 0GitHub stars: —
ChemGlyph
Publication-quality chemical structure and reaction rendering for AI agents.
Developer Tools
Upvotes: 0Installs: 0GitHub stars: —