pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
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README.md

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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.
  • 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