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    Tools · Cheminformatics & Structure

    Free Wilson Analysis

    Quantify R-group SAR contributions and predict unsynthesized molecules from activity data
    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.

    Free Wilson Analysis freewilson

    Job type
    freewilson
    Hardware
    cpu (default)
    Typical runtime
    5 min on CPU

    Payload

    Payload fields
    FieldTypeDescription
    scaffold_smilesrequiredstring

    Limits: min length 1

    input_data[]requiredstring[]

    Limits: min items 2, max items 500

    activities[]requirednumber[]

    Limits: min items 2

    molecule_names[]string[]
    log_scaleboolean

    Default: false

    max_moleculesinteger

    Default: 500Limits: ≥ 1, ≤ 500

    smartsstring

    Limits: min length 1

    max_enumerationstring

    Limits: pattern ^[adAD]\|[0-9]+(?:,[0-9]+)*$

    Example

    from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "scaffold_smiles": "[*]CC[*]",
    "input_data": ["CCO", "CCC"],
    "activities": [7, 8],
    "max_molecules": 2,
}

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

job = client.jobs.submit(
    job_name="my-freewilson-run",
    job_type="freewilson",
    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