Getting Started

This guide walks you through setting up and using the client effectively.

Prerequisites

1. Install the official QSAR Toolbox application locally and start its Web API service.
2. Find the listening port of the local server (see below if unknown).

Finding the Port Automatically

import psutil, requests
from requests.exceptions import RequestException

def find_open_port(endpoint="/about/toolbox/version", host="127.0.0.1"):
    for conn in psutil.net_connections():
        if conn.status == "LISTEN" and getattr(conn.laddr, 'ip', host) == host:
            port = conn.laddr.port
            try:
                r = requests.get(f"http://{host}:{port}/api/v6{endpoint}", timeout=1)
                if r.status_code == 200:
                    return port
            except RequestException:
                continue
    return None

print("Detected port:", find_open_port())

Instantiating the Client

from pyqsartoolbox import QSARToolbox
qs = QSARToolbox(port=port_number, timeout=30) # use the port given by QSAR Toolbox Websuite
api_version = qs.webapi_version()
toolbox_version = qs.toolbox_version()
print(f"API version: {api_version}")
print(f"Toolbox version: {toolbox_version}")

Endpoint tree

The following figure shows a graph of the end point tree:

Error Handling

Most methods raise ValueError with the HTTP status code if the API responds with an error. Wrap calls in try/except for resilience.

Next Step

How to search the databases for chemicals using different identifiers.