DeepMedChem Python SDK

The official, chemistry-thin Python client for the DeepMedChem hosted chemical-space platform. It contains no RDKit, models, databases, or proprietary search implementation.

Beta: deepmedchem 0.2 is available for early use. APIs may still change before the stable release.

Installation

pip install deepmedchem

Authenticate once with the OS credential store, or set DEEPMEDCHEM_API_KEY in automation:

deepmedchem login
deepmedchem status

Quickstart

import deepmedchem as dmc

result = dmc.search(
    "CC(=O)OC1=CC=CC=C1C(=O)O",  # Aspirin
    database="enamine-real-v5a",
    method="shape",
    limit=3,
)

print(repr(result))
for hit in result.hits:
    price = f"${hit.price}" if hit.price is not None else "unavailable"
    print(f"{hit.rank}  score={hit.score:.4f}  price={price}  {hit.smiles}")

Example output (the database release and search results can change):

SearchResult(3 molecules, method='shape', database='enamine-real-v5a')
1  score=0.9726  price=$245  O=C(O)Oc1ccccc1C(=O)O
2  score=0.9719  price=$163  COC(=O)Oc1ccccc1C(=O)O
3  score=0.8713  price=$245  O=C(O)COc1ccccc1C(=O)O

Prices are whole US dollars for delivery to the United States and default to 1 mg where the vendor uses pack sizes. They are returned in the original search response, so both hit.price and the aligned result.prices list are available without another API request. An unavailable price is None.

SMILES and SMARTS substructure search

Use format="smiles" for a concrete molecular graph, including the existing junction-spanning examples. Use format="smarts" for atom lists, ring constraints, recursive expressions, and other SMARTS query features:

junction = dmc.substructure(
    "CNC(=O)N1CCC1", format="smiles", database="enamine-real-v5a", limit=10
)
hydrazides = dmc.substructure(
    "[N;R0][N;R0]C(=O)", format="smarts", database="enamine-real-v5a", limit=10
)

See the runnable substructure example for several SQC-derived SMARTS queries. Complex recursive SMARTS can require a longer timeout.

Module-level search, substructure, sample, and catalog operations create and close a small internal client. The explicit Client remains available for connection reuse and advanced selections/runs. Search results behave as ordered SMILES sequences (result[0], result[:3], list(result)) while retaining typed hits, scores, prices, metadata, warnings, and the complete raw response locally.

Credentials resolve from an explicit api_key, DEEPMEDCHEM_API_KEY, compatibility environment variables, a custom credential provider, or the selected profile's OS-keyring entry. Use deepmedchem login --profile dev for the development service; profiles never share credentials.

Every request identifies its source with X-DMC-Client, X-DMC-Client-Version, and X-DMC-SDK-Version. The default values attribute direct SDK use to deepmedchem-python; an application such as Navigator can override application and application_version while retaining the installed SDK version separately.

Selections and durable runs

Selection and Run are immutable, chemistry-thin builders. They produce the public molecule-selection/1 and run/1 documents; all chemistry and capability validation remains on the API.

from deepmedchem import Client, Run, Selection

template = (
    Selection.from_database("enamine-real-v5a")
    .ranked()
    .maximize_similarity("rdkit.ecfp4_tanimoto", reference="query")
    .limit(10)
)

run_spec = Run.selection_batch(
    template=template,
    items={
        "lead-001": {"query": "CCO"},
        "lead-002": {"query": "CCN"},
    },
)

with Client() as dmc:
    run = dmc.runs.create(run_spec, idempotency_key="lead-set-v1")
    terminal = dmc.runs.wait(run.id)
    results = list(dmc.runs.iter_results(terminal.id))

AsyncClient offers matching asynchronous operations and iterators. DMCClient and AsyncDMCClient are compatibility aliases for code written against the pre-split Navigator SDK.

Navigator

The navigator terminal application is distributed separately as dmc-navigator. It depends on this SDK and adds file handling, login commands, terminal presentation, and Navigator-specific workflows.

Development

python -m venv .venv
. .venv/bin/activate
python -m pip install -e ".[test]"
ruff check .
pytest
python -m build
twine check dist/*

API documentation: https://docs.deepmedchem.com/docs/python/quickstart

Runnable authenticated examples using the established Enamine query panels are in examples/live.

For interactive RDKit visualization of similarity and SMARTS substructure queries, open the Enamine search notebook.