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Shelxle
Jul 20, 2023
Graphical user interface for small-molecule structure refinement
ShelXle is a graphical user interface for SHELXL, 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 Qt and FFTW libraries. It is available at no cost for Windows, Linux and Mac-OS X and as source code.
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