novomcp-lite 0.1.0

The open-source cheminformatics tool subset of NovoMCP — RDKit properties/profiling + public-API search, as a library or over MCP.

novomcp-lite

The lightweight, open-source cheminformatics subset of NovoMCP. Eight zero-config tools — RDKit properties/profiling + public-API search — usable as a Python library or over MCP. Apache-2.0, ~two dependencies, no orchestration core, no services, no keys.

If all you want is the RDKit tool wrappers and a few public-API searches, this is that — nothing heavier.

pip install novomcp-lite

from novomcp_tools import compute_properties, molecule_profile

compute_properties("CC(=O)OC1=CC=CC=C1C(=O)O")
# {'molecular_weight': 180.159, 'logp': 1.31, 'tpsa': 63.6, 'qed': 0.55,
#  'lipinski_pass': True, ...}

molecule_profile("CC(=O)OC1=CC=CC=C1C(=O)O")
# properties + synthetic-accessibility score + RDKit structural alerts

The tools

Tool	What it does
calculate_properties	MW, logP, TPSA, HBD/HBA, QED, Lipinski — in-process RDKit
get_molecule_info	basic properties + a real synthetic-accessibility (SA) score
get_molecule_profile	properties + SA + RDKit structural alerts (PAINS/BRENK)
batch_profile	profile up to 100 molecules at once
screen_library	screen up to 1000 SMILES; optional Lipinski filter
search_chembl	ChEMBL compounds / targets / activities (EBI public API)
search_clinical_trials	ClinicalTrials.gov v2
search_biorxiv	bioRxiv / medRxiv preprints

The five chem tools are fully offline (RDKit only). The three search tools call public APIs — no auth required.

As an MCP server

pip install "novomcp-lite[mcp]"
novomcp-lite            # runs an MCP server over stdio

Point any MCP client (Claude Desktop, an agent, …) at that command and the eight tools appear. The tool logic is identical to the library.

What's intentionally not here

novomcp-lite is the thin, open subset. ADMET prediction, docking, molecular dynamics, quantum chemistry, FAVES compliance, the 122M-molecule index, and the autonomous discovery funnel live in the full NovoMCP engine and its optional compute services. Lite deliberately carries none of that weight — or its dependencies.

Relationship to the full engine

This package is the shared, Apache-2.0 foundation: the full engine builds its orchestration on top of the exact same tool logic you get here. One implementation, two products — so lite's numbers always match the engine's.

Develop

pip install -e ".[dev]"
pytest -q -m "not network"     # offline chem + registry tests
pytest -m network              # live public-API search tests

Contributing

Issues and PRs welcome — API ergonomics, more RDKit-native tools, packaging. Contributions are under Apache-2.0 (DCO sign-off: git commit -s).

License

Apache-2.0 — see LICENSE.