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

Documentation

https://jelfsmaterialsgroup.github.io/pywindow/

How to install pywindow

Git clone this repository or download a zipped version.

cd pywindow/

and run

python setup.py install

Overview

Structural parameters associated with porous organic molecules that are available to calculate using pywindow software.

• COM: centre of mass of a molecule.
• d_max: the maximum diameter of a molecule.
• d_avg: the average diameter of a molecule.
• d_void: the intrinsic void diameter of a molecule.
• V_void: the intrinsic void volume of a molecule.
• d_{void_opt}: the optimised intrinsic void diameter of a molecule.
• V_{void_opt}: the optimised intrinsic void volume of a molecule.
• d_window: the circular diameter of an xth window of a molecule.

Instructions and examples how to calculate these structural parameters are in form of Jupyter notebooks in the examples directory.

---

MIT License | Copyright (c) 2017 Marcin Miklitz, Jelfs Materials Group