LabMate MCP

A single MCP server that gives Claude a chemistry-focused research workbench — retrosynthesis and reaction prediction, ADMET/pKa/NMR estimation, a library of 202 named reactions, reagent-mass calculators, and compound/literature lookup.


Type	MCP server (stdio)
Supplier	Jonas Rackl
Availability	GA — PyPI `labmate-mcp` v7.3.1 (released 2026-02-02)
Pricing	Free / OSS (MIT)
Capabilities	Read-only — computation, prediction, and database lookup; no lab-instrument writes
Verified	works · 2026-07-20
Security	caution · 2026-07-20 — PyPI labmate-mcp 7.3.1 MIT + GitHub MIT resolve, no OSV advisories, single-maintainer (2 stars) + optional free third-party API keys

How to install

Install the package (Python ≥ 3.10):
```
pip install labmate-mcp
```
(Optional) Configure free API keys — 61 of 81 tools work with no keys. Retrosynthesis, pKa prediction, and NMR-shift tools need free keys; add them once with:
```
labmate-mcp --setup
```
Register the server:
- Claude Code — direct stdio add:
```
claude mcp add --transport stdio labmate -- labmate-mcp
```
  (Equivalently, add a "labmate" entry with "command": "labmate-mcp" under mcpServers in your project .mcp.json.) The labmate-mcp binary is installed by the pip install in step 1; Claude Code launches it over stdio, so there is no long-running process to keep open. Run /mcp to confirm it connected.
- Claude Desktop — add to claude_desktop_config.json (macOS: ~/Library/Application Support/Claude/claude_desktop_config.json; Windows: %APPDATA%\Claude\claude_desktop_config.json), then restart Claude Desktop:
```
{
  "mcpServers": {
    "labmate": {
      "command": "labmate-mcp"
    }
  }
}
```

What it does

81 MCP tools grouped into five areas:

Synthesis (11 tools) — retrosynthesis, forward-reaction prediction, pKa, ADMET, NMR-shift prediction
Bench (30 tools) — 202 named reactions (Aldol, Appel, Baeyer-Villiger, Birch, Brown hydroboration, …), protecting-group and solvent references, reagent/limiting-reagent mass calculators
Analysis (15 tools) — isotope patterns, simulated mass spectra, binding data, crystal-structure lookup
Literature (15 tools) — multi-database paper search ranked by citations, abstracts, author profiles, open-access PDFs
Publication (10 tools) — citation formatting, manuscript templates, journal guides, SI checklists

Primary use cases: Retrosynthetic planning and reaction lookup, ADMET/pKa/NMR property estimation, reagent stoichiometry calculations, compound/literature research.

Notes

stdio server — Claude Code / Claude Desktop launch the labmate-mcp process themselves; nothing needs to stay running in a separate terminal. Most tools (61/81) require no API keys; the retrosynthesis, pKa, and NMR-prediction tools rely on free third-party APIs configured via labmate-mcp --setup. The literature and publication tool groups overlap dedicated catalog entries (PubMed, OpenAlex, scientific-writing); LabMate bundles them for a single-install chemistry workflow.

Sources

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