:maintainers: marcinmiklitz <https://github.com/marcinmiklitz/>_ andrewtarzia <https://github.com/andrewtarzia/>_ :documentation: https://pywindowx.readthedocs.io/en/latest/

.. figure:: docs/source/_static/pyWINDOW_logo.png

Overview

pywindow is a Python package for the analysis of structural properties of molecular pores (porous organic cages, but also MOFs and metal-organic cages - see examples directory).

.. warning:: This package is currently under development and differs from the published pywindow <https://github.com/andrewtarzia/pywindow>_ but should work with Python >= 3.9.

Installation

pywindow can be installed with pip:

.. code-block:: bash

pip install pywindowx

Developer Setup

To develop with pywindow, you can clone the repo and use just <https://github.com/casey/just>_ and uv <https://docs.astral.sh>_ to setup the dev environment:

.. code-block:: bash

just setup

How To Cite

If you use pywindow please cite

https://pubs.acs.org/doi/10.1021/acs.jcim.8b00490