pyqsartoolbox 0.1.0

Python client for the local QSAR Toolbox Web API

PyQSARToolbox

A Python interface to the OECD QSAR Toolbox. It only works on Windows since it is the only operating system for which QSAR Toolbox is released.

Installation

Install it with pip:

pip install git+https://github.com/USEtox/PyQSARToolbox.git

For developers, you can clone the repository, and run

pip install -e .

The main dependency is the requests package. Other dependencies (now and in the future) are the usual scientific Python packages, e.g. numpy, pandas, etc.
The QSAR Toolbox can be downloaded for free. I recommend installing VEGA and OPERA add-ons, which can be downloaded via the toolbox. They will need a working Java installation. I have Java on my system and everything worked out of the box. If you encounter any problems, contact me.

Calling QSAR Toolbox from Python

The class QSARToolbox provides an interface to the web API of the QSAR Toolbox. It can be used locally by running the QSAR Toolbox WebSuite program that is installed with the QSAR Toolbox. After running it, the user can connect to a local host at http://127.0.0.1:[port] where the port can be a different value given by the program in the following message:

WebAPI running on port [port]

where [port] is a 4 or 5 digit integer (may be different on your system).

Using the API is quite straightforward with some practical issues that I have discovered and try to clarify in this notebook.

Getting started

Start the QSAR Toolbox WebSuite and wait for the port number to appear. Then load the class QSARTooolbox and create a QSARToolbox object:

from pyqsartoolbox import QSARTooolbox
qs = QSARToolbox(port=51946)
api_version = qs.webapi_version()
toolbox_version = qs.toolbox_version()
print(f"API version: {api_version}")
print(f"Toolbox version: {toolbox_version}")

Documents

API documents are here. You can also look at the notebooks folder to find notebooks with extensive examples of the usage of this package for real world problems.

Citations

Please cite it as

Eftekhari, Ali A., PyQSARToolbox: a Python interface to the OECD QSAR Toolbox, https://usetox.github.io/PyQSARToolbox/, 2025

Endpoints

You can obtain experimental data and estimations for many physicochemical properties, environmental health, fate, and transport, and ecotoxicological information, as depicted in the following graph: