GNINA

from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "protein": {
        "name": "protein.pdb",
        "content_b64": "<file contents, base64>",
    },
    "ligand": {"name": "ligand.sdf", "content_b64": "<file contents, base64>"},
    "center": [0, 0, 0],
    "size": [20, 20, 20],
    "exhaustiveness": 1,
    "num_modes": 1,
}

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

job = client.jobs.submit(
    job_name="my-gnina-run",
    job_type="gnina",
    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-gnina-run",
  "job_type": "gnina",
  "payload": {
    "protein": {
      "name": "protein.pdb",
      "content_b64": "<file contents, base64>"
    },
    "ligand": {
      "name": "ligand.sdf",
      "content_b64": "<file contents, base64>"
    },
    "center": [
      0,
      0,
      0
    ],
    "size": [
      20,
      20,
      20
    ],
    "exhaustiveness": 1,
    "num_modes": 1
  },
  "resource": "t4"
}'

{
  "protein": {
    "name": "protein.pdb",
    "content_b64": "<file contents, base64>"
  },
  "ligand": {
    "name": "ligand.sdf",
    "content_b64": "<file contents, base64>"
  },
  "center": [
    0,
    0,
    0
  ],
  "size": [
    20,
    20,
    20
  ],
  "exhaustiveness": 1,
  "num_modes": 1
}