Tools · Cheminformatics & Structure

Drug-likeness & Structural Alerts

Score and filter molecules with Lipinski, Veber, QED, SA score, and PAINS/Brenk/NIH alerts

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Prices, workflows, and method papers Open 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.

Drug-likeness & Structural Alerts `druglikeness-filter`

Job type: druglikeness-filter
Hardware: cpu (default)
Typical runtime: 5 min on CPU

Payload

Payload fields
Field	Type	Description
`input_data[]`required	`(string \| object)[]`	Limits: `min items 1, max items 10000`
`input_format`required	`string`	One of: `"smiles", "inchi", "molblock"`
`apply_lipinski`	`boolean`	Default: `true`
`apply_veber`	`boolean`	Default: `true`
`alert_sets[]`	`string[]`	Default: `["pains","brenk","nih"]`One of: `"pains", "brenk", "nih"`
`qed_min`	`number`	Limits: `≥ 0, ≤ 1`
`sa_max`	`number`	Limits: `≥ 1, ≤ 10`

Example

from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "input_data": ["CCO", "c1ccccc1"],
    "input_format": "smiles",
    "apply_lipinski": True,
    "apply_veber": True,
    "alert_sets": ["pains", "brenk", "nih"],
}

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

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

curl -X POST "https://api.cognichem.com/api/v1/jobs/submit" \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Idempotency-Key: $(uuidgen)" \
  -H "Content-Type: application/json" \
  -d '{
  "job_name": "my-druglikeness-filter-run",
  "job_type": "druglikeness-filter",
  "payload": {
    "input_data": [
      "CCO",
      "c1ccccc1"
    ],
    "input_format": "smiles",
    "apply_lipinski": true,
    "apply_veber": true,
    "alert_sets": [
      "pains",
      "brenk",
      "nih"
    ]
  },
  "resource": "cpu"
}'

{
  "input_data": [
    "CCO",
    "c1ccccc1"
  ],
  "input_format": "smiles",
  "apply_lipinski": true,
  "apply_veber": true,
  "alert_sets": [
    "pains",
    "brenk",
    "nih"
  ]
}

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, INCHI, MOLBLOCK

Workflow outputs

ArchiveZIP
MoleculesSMILES
TableCSV

Run it from the API

Drug-likeness & Structural Alerts druglikeness-filter

Drug-likeness & Structural Alerts `druglikeness-filter`