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Open source · Apache-2.0

The engine. On your hardware. On your terms.

An MCP + REST server that any MCP-compatible AI assistant can call — Claude Desktop, Cursor, Codex, Zed, Cline, and others. 68 tools in the catalog; 11 work with a fresh clone and no wiring. Add optional compute services as you need them.

Install — git clone
$ git clone https://github.com/NovoMCP/novomcp \
    && cd novomcp/orchestrator \
    && pip install -r requirements.txt \
    && python main_https.py
Install — docker compose
$ git clone https://github.com/NovoMCP/novomcp \
    && cd novomcp \
    && docker compose up

Two install paths today (git clone + docker compose). The pip install novomcp and npx novo packages are name reservations, not installable builds; releases will land on docs.novomcp.com and in GitHub Releases.

First call — aspirin profile via HTTP
$ curl -X POST http://localhost:8018/mcp/call \
  -H 'Content-Type: application/json' \
  -H 'Authorization: Bearer local' \
  -d '{
    "name": "get_molecule_profile",
    "arguments": { "smiles": "CC(=O)Oc1ccccc1C(=O)O" }
  }'

Local calls use the placeholder bearer token local. Wire NOVOMCP_API_KEY when you deploy behind an auth gate.

Works out of the box

Eleven tools work the second the server boots.

Extend it

Point env vars at your own services. Each capability is provider-agnostic.

The engine speaks HTTP to each service. Ship the reference containers from the same repo, or swap in your own — nothing about the interfaces below locks you to a specific provider. Compliance (check_compliance) is the exception: it calls the hosted FAVES API directly, which is a specific service with its own contract.

ADMET prediction
predict_admet · get_molecule_profile · batch_profile
NOVOMCP_ADDIE_URL
Molecule indexing
get_molecule_info · screen_library · tree_search
NOVOMCP_MOLECULE_INDEX_URL
Docking + MD
dock_molecules · dock_with_strain · run_molecular_dynamics
NOVOMCP_DOCKING_URL · NOVOMCP_MD_URL
Structure prediction
predict_structure · get_structure_result
NOVOMCP_STRUCTURE_URL
Quantum chemistry
run_qm_calculation · optimize_geometry_nnp · predict_pka · run_conformer_search
NOVOMCP_QM_URL · NOVOMCP_NNP_URL · NOVOMCP_PROPERTIES_URL

FEP tools (run_fep_check, run_fep_screen) are not in the open engine — they run on the paid Novo Compute surface.

Governance & audit

Observability built in, not bolted on.

The engine writes an immutable audit trail; compliance runs at the point of decision; memory persists across runs; agents acting on your pipeline are scoped and logged.

Immutable audit trail

Every decision the AI makes is written to an immutable audit trail. Per-stage logging across the full discovery funnel — reproducible, reconstructable, exportable.

FAVES V4 compliance

1,585 SMARTS across 8 jurisdictions, run inline at the point of decision rather than as a terminal gate. Compliance is a property the engine checks while it reasons.

Cross-run memory

Funnel context persists across sessions. The engine remembers what prior runs learned and carries it into the next — a program compounds knowledge instead of restarting it.

Agent governance

RFC 8693 token exchange, per-agent key scoping, and agent-level audit on cloud deployments. Each agent acting on your pipeline is identified, scoped, and logged.

Where we are not yet

SOC 2 not started. Formal validation not started — published benchmarks stand in for it openly. NovoExpert-3 is competent on cardiovascular and GI and not yet validated on oncology, CNS, or infectious indications. Stating what's unfinished is part of the audit.

Repo
NovoMCP/novomcp
Source, issues, releases
Docs
docs.novomcp.com
Quickstart, API reference, deploy guides
Community
GitHub Discussions
Questions, feature ideas, showcases
Open source · Apache-2.0

Try it locally in five minutes.

Clone, install, ask an assistant about aspirin. If the engine breaks, open an issue.

Star on GitHubRead the docs