Skip to content

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.

License

marcinmiklitz/pywindow

master
Switch branches/tags

Name already in use

A tag already exists with the provided branch name. Many Git commands accept both tag and branch names, so creating this branch may cause unexpected behavior. Are you sure you want to create this branch?
Code

alt tag

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://marcinmiklitz.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

About

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.

Resources

License

Stars

Watchers

Forks

Packages

No packages published

Languages