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pywindow: Automated Structural Analysis of Molecular Pores

[Image: see text] Structural analysis of molecular pores can yield important information on their behavior in solution and in the solid state. We developed pywindow, a python package that enables the automated analysis of structural features of porous molecular materials, such as molecular cages. Ou...

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Detalles Bibliográficos
Autores principales: Miklitz, Marcin, Jelfs, Kim E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6307083/
https://www.ncbi.nlm.nih.gov/pubmed/30199639
http://dx.doi.org/10.1021/acs.jcim.8b00490
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author Miklitz, Marcin
Jelfs, Kim E.
author_facet Miklitz, Marcin
Jelfs, Kim E.
author_sort Miklitz, Marcin
collection PubMed
description [Image: see text] Structural analysis of molecular pores can yield important information on their behavior in solution and in the solid state. We developed pywindow, a python package that enables 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 molecular pores can also be analyzed 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.
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spelling pubmed-63070832019-01-02 pywindow: Automated Structural Analysis of Molecular Pores Miklitz, Marcin Jelfs, Kim E. J Chem Inf Model [Image: see text] Structural analysis of molecular pores can yield important information on their behavior in solution and in the solid state. We developed pywindow, a python package that enables 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 molecular pores can also be analyzed 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. American Chemical Society 2018-09-10 2018-12-24 /pmc/articles/PMC6307083/ /pubmed/30199639 http://dx.doi.org/10.1021/acs.jcim.8b00490 Text en Copyright © 2018 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Miklitz, Marcin
Jelfs, Kim E.
pywindow: Automated Structural Analysis of Molecular Pores
title pywindow: Automated Structural Analysis of Molecular Pores
title_full pywindow: Automated Structural Analysis of Molecular Pores
title_fullStr pywindow: Automated Structural Analysis of Molecular Pores
title_full_unstemmed pywindow: Automated Structural Analysis of Molecular Pores
title_short pywindow: Automated Structural Analysis of Molecular Pores
title_sort pywindow: automated structural analysis of molecular pores
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6307083/
https://www.ncbi.nlm.nih.gov/pubmed/30199639
http://dx.doi.org/10.1021/acs.jcim.8b00490
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