- Dense Evolution @tatopenn-cell/dense-evolutionReal quantum circuit simulator, VQE, molecular Hamiltonians, QM/MM forces, and MD via 21 tools.4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.17 GitHub stars.
- pubchem-mcp-server @cyanheads/pubchem-mcp-serverSearch PubChem compounds, properties, safety data, bioactivity, and cross-references.2% chance this is malicious. Assessed by AI, which can make mistakes.A remote server; no sign-in.9 GitHub stars.
- Molecular @andylbrummer/molecular-mcpGPU-accelerated MCP server for molecular dynamics, N-body simulations, and particle systems4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.3 GitHub stars.
- Labmate @jonasrackl/labmate-mcp81 chemistry tools — literature, calculations, retrosynthesis3% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.3 GitHub stars.
- ChemCP @scottmreed/chemcpMCP App that renders 2D molecular structures from SMILES using RDKit.js3% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from npm.2 GitHub stars.
- ColabFit @colabfit/colabfit-mcpAn MCP server that provides access to the ColabFit database5% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.2 GitHub stars.
- cmxflow @b-shields/cmxflowComposable, tunable cheminformatics workflows: library preparation, clustering, docking, and more.3% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.2 GitHub stars.
- Anvil @the-warl0ck/anvil-mcpLocal physics/chemistry bench as MCP: plain words in, 12-domain simulations out.4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from npm.1 GitHub stars.
- live ChemDraw @maleitch/live-chemdraw-mcpConnects AI assistants to a live ChemDraw window on Windows via COM automation.3% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from a package registry.1 GitHub stars.
- VMD Hydrate @wjgoarxiv/vmd-hydrate-mcpDrive VMD for GROMACS/LAMMPS analysis + clathrate-hydrate cage science (needs a local VMD)4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.1 GitHub stars.
- HEA-Bench @dfieser/hea-benchHigh-entropy alloy and oxide descriptors, phase rules, corpus, properties, and design tools.3% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.1 GitHub stars.
- chembl-mcp-server @cyanheads/chembl-mcp-serverLink compounds to protein targets, rank bioactivity, and look up drug mechanisms and indications.2% chance this is malicious. Assessed by AI, which can make mistakes.A remote server; no sign-in.1 GitHub stars.
- 4chems Platform — IUCLID, CHESAR & QSAR Toolbox hosting @4chems/platform-apiRemote MCP server for 4chems hosted IUCLID, CHESAR and QSAR Toolbox: onboarding, inquiries, admin.5% chance this is malicious. Assessed by AI, which can make mistakes.A remote server; no sign-in.
- Jarroba Tools @invarato/jarroba-tools134 deterministic tools for your AI: logs, tests, SQL, diagrams, SPARQL. Local, no network.4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from npm.
- Bindingdb @pipeworx-io/bindingdbBindingDB — measured protein/small-molecule binding affinities.5% chance this is malicious. Assessed by AI, which can make mistakes.A remote server; no sign-in.
- Saturday Materials @toki0413/saturday-materialsMaterials computing tools for AI agents: structures, engines, phonons, EOS, NEB, sampling, lineage.4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from npm.
- MDEngine @forcefieldsilicon/mdengineMD workbench for agents: 13 analysis tools, renders, hosted GPU runs; LAMMPS + OpenMM.6% chance this is malicious. Assessed by AI, which can make mistakes.A remote server; no sign-in.
- ChemGlyph @random-orbit/chemglyphPublication-quality chemical structure and reaction rendering for AI agents.4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.
- Chemical Safety @rootsbymenda/chemical-safetyChemical hazard lookup: SVHC, GHS, NIOSH, ICSC. 468K classifications. Free.7% chance this is malicious. Assessed by AI, which can make mistakes.A remote server; no sign-in.
- Cosmetic Regulatory @rootsbymenda/cosmetic-regulatoryCosmetic safety: NOAEL, MoS, SCCS, 12 jurisdictions. 30K ingredients. Free.8% chance this is malicious. Assessed by AI, which can make mistakes.A remote server; no sign-in.
- Msds Chain @littleblakew/msds-chainChemical safety intelligence — 24 tools: compatibility, hazards, PPE, compliance, SDS lookup4% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from npm.
Chemistry MCP servers
A server here chemical compounds, molecules or reactions.
Not here: medications for patients.
53 remote32 localTagged by Odel's AI, which can make mistakes
Most popular in Chemistry
By GitHub stars, at most two per publisher- Number 1: ChemDraw MCP (unofficial)@jurimaxam-dotcom/chemdraw-mcpMolecule names or SMILES to 2D structures, reactions, mechanisms, spectra - offline via RDKit.6% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.18 GitHub stars.
- Number 2: IKA Hotplate & Overhead Stirrer@k-dense-ai/labmcp-ikaMCP server for IKA hotplate stirrers and overhead stirrers (NAMUR commands).3% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.17 GitHub stars.
- Number 3: JULABO Circulator@k-dense-ai/labmcp-julaboMCP server for JULABO heating and refrigerated circulators (CORIO, MAGIO, DYNEO).3% chance this is malicious. Assessed by AI, which can make mistakes.Runs on your machine, installed from PyPI.17 GitHub stars.
