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    Tools · Cheminformatics & Structure

    PaDEL-Descriptor

    Calculate molecular descriptors and fingerprints
    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