data/app/modules/classyfire.py

from __future__ import annotations

import json

import httpx


async def classify(smiles: str) -> dict:
    """This function queries the ClassyFire API to classify a chemical.

    compound.

    represented by a SMILES string.

    Args:
        smiles (str): A SMILES string representing the chemical compound.

    Returns:
        dict: A dictionary containing the response from the ClassyFire API.

    Raises:
        requests.RequestException: If there's an issue with the API request.
    """

    # ClassyFire API endpoint URL
    url = "http://classyfire.wishartlab.com/queries/?format=json"

    # Prepare payload for the API request
    payload = json.dumps(
        {"label": "query", "query_input": smiles, "query_type": "STRUCTURE"},
    )

    # Set headers for the API request
    headers = {"Content-Type": "application/json"}

    try:
        # Make a POST request to the API asynchronously
        # ClassyFire can be slow, so use a longer timeout (300 seconds = 5 minutes)
        timeout = httpx.Timeout(300.0, connect=60.0)
        async with httpx.AsyncClient(timeout=timeout) as client:
            response = await client.post(url, headers=headers, content=payload)
            response.raise_for_status()  # Raise exception for HTTP errors
            return response.json()
    except httpx.HTTPError as e:
        # Handle request-related errors
        raise e


async def result(id: str) -> dict:
    """Fetches JSON response from the ClassyFire API for a given ID.

    This function takes an ID and retrieves the corresponding chemical classification
    information from the ClassyFire API in JSON format.

    Args:
        id (int): The ID associated with the chemical compound.

    Returns:
        dict: A dictionary containing ClassyFire classification results.
              The structure of the dictionary includes various classification
              details of the chemical compound, such as class, superclass, direct
              parent, etc.

    Raises:
        requests.exceptions.RequestException: If there is an issue with the HTTP request
            to the ClassyFire API.
    """
    url = f"http://classyfire.wishartlab.com/queries/{id}?format=json"

    headers = {"Content-Type": "application/json"}

    try:
        # ClassyFire can be slow, so use a longer timeout (300 seconds = 5 minutes)
        timeout = httpx.Timeout(300.0, connect=60.0)
        async with httpx.AsyncClient(timeout=timeout) as client:
            response = await client.get(url, headers=headers)
            response.raise_for_status()  # Raise an exception for 4xx/5xx status codes
            return response.json()
    except httpx.HTTPError as e:
        # Handle connection errors, timeouts, etc.
        raise e