DrugFlow

from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "protein": {
        "name": "protein.pdb",
        "content_b64": "<file contents, base64>",
    },
    "reference_ligand": {"name": "ligand.sdf", "content_b64": "<file contents, base64>"},
    "n_samples": 1,
    "batch_size": 1,
    "checkpoint": "flexflow",
}

estimate = client.jobs.estimate(job_type="drugflow", payload=payload, resource="t4")
print(f"Reserves ${estimate.cost:.2f}")

job = client.jobs.submit(
    job_name="my-drugflow-run",
    job_type="drugflow",
    payload=payload,
    resource="t4",
)
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-drugflow-run",
  "job_type": "drugflow",
  "payload": {
    "protein": {
      "name": "protein.pdb",
      "content_b64": "<file contents, base64>"
    },
    "reference_ligand": {
      "name": "ligand.sdf",
      "content_b64": "<file contents, base64>"
    },
    "n_samples": 1,
    "batch_size": 1,
    "checkpoint": "flexflow"
  },
  "resource": "t4"
}'

{
  "protein": {
    "name": "protein.pdb",
    "content_b64": "<file contents, base64>"
  },
  "reference_ligand": {
    "name": "ligand.sdf",
    "content_b64": "<file contents, base64>"
  },
  "n_samples": 1,
  "batch_size": 1,
  "checkpoint": "flexflow"
}