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Hübschle, Christian B.; Sheldrick, George M.; Dittrich, Birger
Journal of applied crystallography, December 2011, Letnik: 44, Številka: 6Journal Article
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 (Fo) and difference density (Fo–Fc) 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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