WinGXandORTEP for Windows: an update
2012/07/13 by Louis J. Farrugia · 11,878 citations
Chemistry · Materials Science · #Code (set theory) #Computational science #Computer graphics (images) #Computer science #Crystallography and molecular interactions #Data mining #Enzyme Structure and Function #Graphical user interface #Interface (matter) #Operating system #Programming language #Set (abstract data type) #Software #Software versioning #Source code #Suite #Variety (cybernetics) #Visualization #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889812029111
published in Journal of Applied Crystallography 45(4), 849-854 (Wiley)
openalex publication_date 2012/07/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as the SIR and SHELX suites of programs. The program ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.
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