Received 1 August 2011 Accepted 18 October 2011 | Christian B. Hübschle, George M. Sheldrick and Birger Dittrich
ShelXle is a graphical user interface (GUI) for the widely used program *SHELXL* for small-molecule structure refinement. It combines an editor with syntax highlighting for .ins and .res files with an interactive graphical display for visualizing three-dimensional structures, including electron density and difference density maps. Key features include intuitive atom renaming, a strongly coupled editor, various visualization modes, and a novel method for displaying disorder over special positions. ShelXle is written in C++ using Qt4 and FFTW libraries and is available for free on Windows, Linux, and Mac-OS X. The program supports advanced functionalities such as electron density map visualization, special handling of difference electron density maxima, automatic hydrogen atom placement, syntax highlighting, code completion, a refinement history facility, and more. It also includes a built-in editor for advanced SHELXL commands and provides options for labeling and renaming atoms, handling disordered molecules, and integrating with other programs like PLATON and ORTEP.ShelXle is a graphical user interface (GUI) for the widely used program *SHELXL* for small-molecule structure refinement. It combines an editor with syntax highlighting for .ins and .res files with an interactive graphical display for visualizing three-dimensional structures, including electron density and difference density maps. Key features include intuitive atom renaming, a strongly coupled editor, various visualization modes, and a novel method for displaying disorder over special positions. ShelXle is written in C++ using Qt4 and FFTW libraries and is available for free on Windows, Linux, and Mac-OS X. The program supports advanced functionalities such as electron density map visualization, special handling of difference electron density maxima, automatic hydrogen atom placement, syntax highlighting, code completion, a refinement history facility, and more. It also includes a built-in editor for advanced SHELXL commands and provides options for labeling and renaming atoms, handling disordered molecules, and integrating with other programs like PLATON and ORTEP.