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    Tools · Cheminformatics & Structure

    Retrosynthesis

    Propose ranked one-step or short-route retrosynthetic disconnections and building blocks from target SMILES
    On this page

    Prices, workflows, and method papersOpen in the app

    Run it from the API

    Submit with Submit a job and the job_type below. Price it first with Estimate job reservation cost: submitting reserves that amount from your wallet, and the charge settles at the actual runtime.

    Retrosynthesis retrosynthesis

    Job type
    retrosynthesis
    Hardware
    cpu (default)
    Typical runtime
    15 min on CPU

    Payload

    Payload fields
    FieldTypeDescription
    input_data[]required(string | object)[]

    Limits: min items 1, max items 500

    input_formatrequiredstring

    One of: "smiles"

    max_depthinteger

    Default: 1Limits: ≥ 1, ≤ 5

    time_limit_secnumber

    Default: 30Limits: ≥ 5, ≤ 60

    max_routesinteger

    Default: 5Limits: ≥ 1, ≤ 20

    Example

    from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "input_data": ["CCO", "c1ccccc1"],
    "input_format": "smiles",
    "max_depth": 1,
    "time_limit_sec": 30,
    "max_routes": 5,
}

estimate = client.jobs.estimate(job_type="retrosynthesis", payload=payload, resource="cpu")
print(f"Reserves ${estimate.cost:.2f}")

job = client.jobs.submit(
    job_name="my-retrosynthesis-run",
    job_type="retrosynthesis",
    payload=payload,
    resource="cpu",
)
status = client.jobs.wait(job.process_id)
if status.status == "completed":
    client.jobs.result(job.process_id, save_path=".")

    Sample data from the job catalog; long values are shortened here. Each job_name must be unique among your jobs.

    Workflow inputs

    • Molecules (list)SMILES

    Workflow outputs

    • ArchiveZIP
    • MoleculesSMILES
    • TableCSV