Search by SMILES

POST /smiles

Headers

Name	Value
Content-Type	application/json

Body

Name	Type	Description
SMILES	string	SMILES
limit	integer	Optional parameter that specifies how many results should be returned. Valid values range from 1 to 100. Defaults to 10.

GraphQL schema

query BySMILES ($smiles: String!, $limit: Int = 1) {
    molecules (SMILES: $smiles, limit: $limit) { # Here described fields to include in the response
        CID
        IUPAC
        SMILES
        InChI
        InChIKey
        synonyms
    }
}

Response

200

OK response from API:

{
    "molecules": [
        {
            "CID": 39912,
            "IUPAC": "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid",
            "SMILES": "C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O",
            "InChI": "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1",
            "InChIKey": "HEFNNWSXXWATRW-JTQLQIEISA-N",
            "synonyms": [
                "(S)-(+)-Ibuprofen",
                ...
            ]
        },
        ...
    ]
}

400

When parameters is invalid:

{
    "error": {
        "message": "Inputs are invalid or missing",
        "errors": [
            "\"limit\": Value error, Limit value should be in range 1 to 100"
        ]
    }
}

When provided SMILES is invalid:

{
    "error": {
        "message": "Invalid smiles!"
    }
}

415

When payload is not a valid JSON:

{
    "error": {
        "message": "Invalid content type."
    }
}

500

When unexpected error occurs:

{
    "error": {
        "message": "Unexpected error occurred"
    }
}

Requests example

Python

import requests

payload = {
    "query": """query BySMILES ($smiles: String!, $limit: Int = 10) {
        molecules (SMILES: $smiles, limit: $limit) { 
            CID
            IUPAC
            SMILES
            InChI
            InChIKey
            synonyms
        }
    }""",
    "variables": {"smiles": "C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O"}
}

resp = requests.post(
    url=API_URL,
    json=payload,
)
print(resp.json())