Metadata-Version: 2.4
Name: pywindowx
Version: 2025.9.9.0
Summary:  A Python package for structural analysis of porous molecules.
Maintainer-email: Marcin Miklitz <marcin.miklitz@gmail.com>, Andrew Tarzia <andrew.tarzia@gmail.com>
Project-URL: github, https://github.com/marcinmiklitz/pywindow
Project-URL: documentation, https://pywindow.readthedocs.io
Requires-Python: >=3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: scikit-learn
Requires-Dist: rdkit
Requires-Dist: matplotlib
Provides-Extra: dev
Requires-Dist: ruff; extra == "dev"
Requires-Dist: mypy; extra == "dev"
Requires-Dist: pip-tools; extra == "dev"
Requires-Dist: pytest<8; extra == "dev"
Requires-Dist: pytest-datadir; extra == "dev"
Requires-Dist: pytest-lazy-fixture; extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: sphinx; extra == "dev"
Requires-Dist: sphinx-copybutton; extra == "dev"
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Requires-Dist: sphinx_rtd_theme; extra == "dev"
Requires-Dist: furo; extra == "dev"
Requires-Dist: moldoc; extra == "dev"
Dynamic: license-file

:maintainers:
  `marcinmiklitz <https://github.com/marcinmiklitz/>`_
  `andrewtarzia <https://github.com/andrewtarzia/>`_
:documentation: https://pywindow.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
