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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2018
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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. |
format | Online Article Text |
id | pubmed-6307083 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT miklitzmarcin pywindowautomatedstructuralanalysisofmolecularpores AT jelfskime pywindowautomatedstructuralanalysisofmolecularpores |