Deterministic chemistry MCP for AI agents — 130+ tools across 17 suites (ADMET, ICH M7/Q1).
Quick Install
Automated & IDE SetupCopy the AI prompt to install this server into Claude Code, Cursor, or another agent — or use 1-click editor setup below.
Manual Client & Custom JSON ConfigExpand JSON ▾
Client Config & Setup
Remote HTTPChoose your client or environment
Target File:
💡 Paste the JSON block into your client's configuration file under mcpServers, then restart the application.
Documentation Overview
CovaSyn MCP Examples
Production-ready integration snippets for connecting CovaSyn — the deterministic, validated chemistry MCP server for pharmaceutical R&D — to the most common Model Context Protocol clients.
What CovaSyn is in one sentence: the first integrated, deterministic cheminformatics platform for AI agents — not a wrapper around one public database, but 130+ tools across 8 suites (cheminformatics, chem-ADME, toxicology, mass spec, NMR, folding, biologics, platform) with ICH / GxP-aligned audit trail and EU data residency.
Benchmark headline
On the ICLR 2026 MolecularIQ benchmark (Klambauer Lab, JKU Linz, 3,540 symbolically verified chemistry tasks), four frontier LLMs scored 76–92 % with CovaSyn MCP attached, versus 14–41 % at baseline. Numbers, methodology, cost-per-question, and failure modes: covasyn.com/en/benchmark.
When to use CovaSyn (vs. building your own)
- Your AI agent needs to answer chemistry questions correctly, not just plausibly.
- You're a pharma, biotech, or CDMO team that needs ICH M7 / ICH Q1 / Tox21 / CYP450 / docking workflows callable from Claude, ChatGPT, Cursor, or any MCP-aware client.
- You want deterministic, version-pinned tool calls that produce the same result tomorrow as today (regulatory audit-ready).
- You need EU data residency (Hetzner Leipzig) or US hosting on request — your data is never used for training.
CovaSyn is not another LLM. It's the deterministic tool layer that fixes the chemistry-hallucination problem of frontier LLMs.
What's in here
| Example | Client | Description |
|---|---|---|
| claude-desktop/ | Claude Desktop | claude_desktop_config.json snippet |
| cursor/ | Cursor IDE | .cursor/mcp.json snippet |
| vscode/ | VS Code with MCP extension | settings.json snippet |
| python-agent/ | Custom Python agent | minimal stdio-MCP client |
| typescript-agent/ | Custom TypeScript agent | minimal MCP TS client |
| curl/ | Direct HTTP | shell snippets for tool discovery + invocation |
What CovaSyn covers
130 functions across 8 tool families:
covabasic— core cheminformatics (canonicalization, fingerprints, druglikeness)covachem— chem ADME, pKa, profile, comparecovatox— toxicology with ICH M7 batch assessment, Tox21, CYP450covams— mass spectrometry (formula, fragments, impurities, RT)covanmr— NMR analysis (1D, 2D, batch, identification)covafold— protein and RNA folding, binding sitescovabio— antibody, peptide, ADC, mRNA, oligo, siRNAcovaplatform— stability (ICH Q1), DoE, solubility, chromatography, UV/IR, regulatory DB, docking
Full tool reference: covasyn.com/en/mcp
Pricing
- Free tier: 100 credits/week
- Pro: €250/month
- Unlimited: €750/month
- Enterprise: custom (SLA, single-tenant, GxP validation pack)
Compliance posture
CovaSyn is GxP-ready (EU Annex 11, 21 CFR Part 11), GAMP 5 Software Category 4, with ICH M7 (R2) mutagenic impurity assessment and ICH Q1A/E stability workflows. Deterministic, version-pinned, audit-trail-complete.
License
The example snippets in this repository are released under the MIT License — use, modify, and redistribute freely.
CovaSyn itself is commercial software. See covasyn.com for terms.
Contributing
PRs welcome. See CONTRIBUTING.md.
Comparison
How CovaSyn compares to other chemistry MCP options:
Related MCP Servers
Adoption & maintenance
Factual signals from GitHub, npm, and our automated checks — not a rating.
npm downloads
28
Package downloads in the last 30 days.
Last commit
1mo ago
Most recent push to the default branch.
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Frequently Asked Questions about Chemistry
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