onepot 0.1.6

Python client for the onepot API

onepot-python

Python client for the onepot API.

Installation

uv add onepot
# or
pip install onepot

Usage

from onepot import Client

client = Client(api_key="your-api-key")

response = client.search(
    smiles_list=["Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1", ...],
    max_results=10,
    include_chemistry_risk_score=True,
    max_price=500,                  # only results up to $500
    max_supplier_risk="medium",     # exclude high supplier risk
    max_chemistry_risk="medium",    # exclude high chemistry risk
)

Streaming Search

For single-molecule searches with real-time progress updates:

# Iterate over progress events
for event in client.search_stream("c1ccc(NC(=O)c2ccccc2)cc1", max_results=10):
    print(event["status"], event["message"])
    if event["status"] == "complete":
        results = event["results"]

Ordering

order = client.order(
    smiles=["CCO", "c1ccccc1"],
    email="[e-mail]",
    notes="Optional notes",
)
# {"order_id": "a1b2c3d4-...", "molecule_count": 2}

curl Examples

Search

curl -X POST https://api.onepot.ai/v1/search \
  -H "Content-Type: application/json" \
  -H "X-API-Key: your-api-key" \
  -d '{
    "smiles_list": ["c1ccc(-c2ccccc2)cc1"],
    "max_results": 10
  }'

Streaming Search

curl -sN -X POST https://api.onepot.ai/v1/search/stream \
  -H "Content-Type: application/json" \
  -H "X-API-Key: your-api-key" \
  -d '{
    "smiles": "c1ccc(NC(=O)c2ccccc2)cc1",
    "max_results": 5
  }'

Search with Chemistry Risk

curl -X POST https://api.onepot.ai/v1/search \
  -H "Content-Type: application/json" \
  -H "X-API-Key: your-api-key" \
  -d '{
    "smiles_list": ["c1ccc(-c2ccccc2)cc1"],
    "max_results": 10,
    "include_chemistry_risk_score": true
  }'

Search with Filters

curl -X POST https://api.onepot.ai/v1/search \
  -H "Content-Type: application/json" \
  -H "X-API-Key: your-api-key" \
  -d '{
    "smiles_list": ["c1ccc(-c2ccccc2)cc1"],
    "max_results": 10,
    "max_price": 500,
    "max_supplier_risk": "medium",
    "max_chemistry_risk": "low"
  }'

Order

curl -X POST https://api.onepot.ai/v1/order \
  -H "Content-Type: application/json" \
  -H "X-API-Key: your-api-key" \
  -d '{
    "smiles": ["CCO", "c1ccccc1"],
    "email": "[e-mail]",
    "notes": "Optional notes"
  }'

Filtering

All filter parameters are optional. When set, results that exceed the threshold are excluded.

Parameter	Type	Values	Description
max_price	int	e.g. 200, 500	Maximum price in USD
max_supplier_risk	string	"low", "medium", "high"	Maximum supplier risk level
max_chemistry_risk	string	"low", "medium", "high"	Maximum chemistry risk level

Setting max_chemistry_risk automatically includes the chemistry_risk field in the response.

Pricing

Credits are charged per SMILES in the query:

Option	Credits per SMILES
Base search	1
include_chemistry_risk=True	5
include_chemistry_risk_score=True	10

Response Format

{
    "queries": [
        {
            "query_smiles": "Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1",
            "query_inchikey": "VZZJRYRQSPEMTK-CALCHBBNSA-N",
            "results": [
                {
                    "chemistry_risk": "medium",     # if include_chemistry_risk=True
                    "chemistry_risk_score": 0.5,    # if include_chemistry_risk_score=True
                    "inchikey": "VZZJRYRQSPEMTK-UHFFFAOYSA-N",
                    "price_usd": 590,
                    "similarity": 1.0,
                    "smiles": "Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1",
                    "supplier_risk": "high",
                },
                ...
            ]
        },
        ...
    ],
    "credits_used": 10,
    "credits_remaining": 990
}