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pywindow: Automated Structural Analysis of Molecular Pores

preprint
submitted on 23.07.2018 and posted on 23.07.2018 by Marcin Miklitz, Kim Jelfs

Structural analysis of molecular pores can yield important information on their behaviour in solution and in the bulk. We developed pywindow, a python package that allows for the automated analysis of structural features of porous molecular materials, such as molecular cages. Our analysis includes the cavity diameter, number of windows, window diameters and average molecular diameter. Molecular dynamics trajectories of can also be analysed to explore the influence of flexibility. We present the methodology, validation and application of pywindow for the analysis of molecular pores, metal-organic polyhedra and some instances of framework materials. pywindow is freely available from github.com/JelfsMaterialsGroup/pywindow.

History

Email Address of Submitting Author

k.jelfs@imperial.ac.uk

Institution

Imperial College London

Country

UK

ORCID For Submitting Author

0000-0001-7683-7630

Declaration of Conflict of Interest

No conflict of interest

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in Journal of Chemical Information and Modeling

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