Reaction Enumeration

from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "reactants_1": ["CC(=O)O", "CCC(=O)O"],
    "reactants_2": ["NCC", "CN"],
    "reaction_smarts": "[C:1](=[O:2])O.[N:3]>>[C:1](=[O:2])[N:3]",
    "input_format": "smiles",
    "collapse_duplicates": True,
    "write_sdf": False,
}

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

job = client.jobs.submit(
    job_name="my-reaction-enumerate-run",
    job_type="reaction-enumerate",
    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-reaction-enumerate-run",
  "job_type": "reaction-enumerate",
  "payload": {
    "reactants_1": [
      "CC(=O)O",
      "CCC(=O)O"
    ],
    "reactants_2": [
      "NCC",
      "CN"
    ],
    "reaction_smarts": "[C:1](=[O:2])O.[N:3]>>[C:1](=[O:2])[N:3]",
    "input_format": "smiles",
    "collapse_duplicates": true,
    "write_sdf": false
  },
  "resource": "cpu"
}'

{
  "reactants_1": [
    "CC(=O)O",
    "CCC(=O)O"
  ],
  "reactants_2": [
    "NCC",
    "CN"
  ],
  "reaction_smarts": "[C:1](=[O:2])O.[N:3]>>[C:1](=[O:2])[N:3]",
  "input_format": "smiles",
  "collapse_duplicates": true,
  "write_sdf": false
}