Tools · Cheminformatics & Structure

Purchasability Screen

Check which molecules are listed as in stock in ZINC20, with vendors and catalog numbers, by exact, parent or connectivity InChIKey match

On this page

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.

Purchasability Screen `purchasability-screen`

Job type: purchasability-screen
Hardware: cpu (default)
Typical runtime: 5 min on CPU

Payload

Provide exactly one of: input_data + input_format, input_table.

Payload fields
Field	Type	Description
`input_data[]`	`(string \| artifactRef)[]`	Limits: `min items 1, max items 10000`
`input_format`	`string`	One of: `"smiles", "inchi", "molblock"`
`input_table`	`string \| object[] \| artifactRef`	CSV/JSON text, a list of row objects, or a closed $artifact ref. Rows keep their other columns in availability.csv.
`smiles_column`	`string`	input_table column with SMILES. Default: `"smiles"`Limits: `min length 1`
`min_match_level`	`string`	Weakest match that counts as in stock for the in_stock / not_in_stock sets: exact (InChIKey as given), parent (standardized parent: common counterions and solvents dropped, largest fragment, neutralized) or connectivity (first InChIKey block; merges stereoisomers and isotopologues). Every match is reported in availability.csv. Default: `"parent"`One of: `"exact", "parent", "connectivity"`

Example

from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "input_data": [
        "CC(=O)Oc1ccccc1C(=O)O",
        "CC(=O)Oc1ccccc1C(=O)[O-].[Na+]",
        "C[C@H](N)C(=O)O",
        "CCCCCCCCCCCCCCCCCCCCCCCCCN",
    ],
    "input_format": "smiles",
    "min_match_level": "parent",
}

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

job = client.jobs.submit(
    job_name="my-purchasability-screen-run",
    job_type="purchasability-screen",
    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-purchasability-screen-run",
  "job_type": "purchasability-screen",
  "payload": {
    "input_data": [
      "CC(=O)Oc1ccccc1C(=O)O",
      "CC(=O)Oc1ccccc1C(=O)[O-].[Na+]",
      "C[C@H](N)C(=O)O",
      "CCCCCCCCCCCCCCCCCCCCCCCCCN"
    ],
    "input_format": "smiles",
    "min_match_level": "parent"
  },
  "resource": "cpu"
}'

{
  "input_data": [
    "CC(=O)Oc1ccccc1C(=O)O",
    "CC(=O)Oc1ccccc1C(=O)[O-].[Na+]",
    "C[C@H](N)C(=O)O",
    "CCCCCCCCCCCCCCCCCCCCCCCCCN"
  ],
  "input_format": "smiles",
  "min_match_level": "parent"
}

Sample data from the job catalog; long values are shortened here. Each job_name must be unique among your jobs.

Workflow inputs

Molecules (list) · optionalSMILES, INCHI, MOLBLOCK
Table (list) · optionalCSV, TSV, JSON

Workflow outputs

ArchiveZIP
TableCSV
MoleculesSMILES
MoleculesSMILES

Run it from the API

Purchasability Screen purchasability-screen

Purchasability Screen `purchasability-screen`