ShelXle: a Qt graphical user interface for SHELXL

ShelXle is a graphical user interface for SHELXL [Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122], currently the most widely used program for small-molecule structure refinement. It combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an...

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Detalles Bibliográficos
Autores principales: Hübschle, Christian B., Sheldrick, George M., Dittrich, Birger
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Computer Programs
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3246833/
https://www.ncbi.nlm.nih.gov/pubmed/22477785
http://dx.doi.org/10.1107/S0021889811043202
Descripción
Sumario:ShelXle is a graphical user interface for SHELXL [Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122], currently the most widely used program for small-molecule structure refinement. It combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (F (o)) and difference density (F (o)–F (c)) maps. Special features of ShelXle include intuitive atom (re-)naming, a strongly coupled editor, structure visualization in various mono and stereo modes, and a novel way of displaying disorder extending over special positions. ShelXle is completely compatible with all features of SHELXL and is written entirely in C++ using the Qt4 and FFTW libraries. It is available at no cost for Windows, Linux and Mac-OS X and as source code.

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