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    Tools · Cheminformatics & Structure

    PaDEL-Descriptor

    Compute PaDEL 2D molecular descriptors and fingerprints from SMILES for QSAR and similarity work
    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.

    PaDEL-Descriptor padel-descriptor

    Job type
    padel-descriptor
    Hardware
    cpu (default)
    Typical runtime
    5 min on CPU

    Payload

    Payload fields
    FieldTypeDescription
    input_data[]requiredstring[]

    Limits: min items 1

    input_formatrequiredstring

    Format of input_data entries, e.g. smiles.

    Limits: min length 1

    descriptor_types[]string[]

    PaDEL descriptor or fingerprint class names, e.g. AtomCount, RuleOfFive, ALOGP. Omit to compute every 2D descriptor; there is no 'all' value.

    Example

    from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "input_data": ["CCO", "CCN"],
    "input_format": "smiles",
    "descriptor_types": ["AtomCount", "RuleOfFive", "ALOGP"],
}

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

job = client.jobs.submit(
    job_name="my-padel-descriptor-run",
    job_type="padel-descriptor",
    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
    • TableCSV