Python package for the analysis of structural properties of molecular pores (porous organic cages, but also MOFs and metalorganic cages - see examples directory).
https://jelfsmaterialsgroup.github.io/pywindow/
Git clone this repository or download a zipped version.
cd pywindow/
and run
python setup.py install
Structural parameters associated with porous organic molecules that are available
to calculate using pywindow software.
- COM: centre of mass of a molecule.
- dmax: the maximum diameter of a molecule.
- davg: the average diameter of a molecule.
- dvoid: the intrinsic void diameter of a molecule.
- Vvoid: the intrinsic void volume of a molecule.
- dvoid_opt: the optimised intrinsic void diameter of a molecule.
- Vvoid_opt: the optimised intrinsic void volume of a molecule.
- dwindow: 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