ShelXle explained

ShelXle
Screenshot Size:280px
Developer:Christian B. Hübschle
Released:2011
Programming Language:C++
Operating System:Windows, Linux, macOS
Genre:Molecular modelling
License:GNU Lesser General Public License
Website:http://www.shelxle.org/index.php

The program ShelXle[1] is a graphical user interface for the structure refinement program SHELXL.[2] ShelXle combines an editor with syntax highlighting for the SHELXL-associated (input) and (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.

Overview

ShelXle can display electron density maps like the macromolecular program Coot but is more intended for smaller molecules.A number of excellent graphical user interfaces (GUIs) exist for small molecule crystal structure refinement with SHELX (e.g., WINGX,[3] Olex2,[4] XSEED,[5] PLATON and SYSTEM-S,[6] and the Bruker programs XP and XSHELL)

ShelXle is free software, distributed under the GNU LGPL. It is available from the ShelXle website or from SourceForge.[7] [8] Binaries are available for Windows, macOS and the Linux distributions SuSE, Debian and Ubuntu.The Windows binary is distributed with the NSIS Installer.

Features

Program architecture

ShelXle uses the Qt (framework). It is written entirely in C++ and does not use any scripting language. For the refinement it calls the external binary of SHELXL which might also be SHELXH, SHELXLMP from George M. Sheldrick or XL from Bruker.

SHELX

SHELX[2] is developed by George M. Sheldrick since the late 1960s. Important releases are SHELX76 and SHELX97. It is still developed but releases are usually after ten years of testing.Academic users can download the SHELX programs freely after registration.[9]

External links

Notes and References

  1. Hübschle. Christian B.. Sheldrick, George M. . Dittrich, Birger . ShelXle: a Qt graphical user interface for SHELXL. Journal of Applied Crystallography. 12 November 2011. 44. 6. 1281–1284. 10.1107/S0021889811043202. 22477785. 3246833.
  2. Sheldrick. George M.. A short history of SHELX. Acta Crystallographica Section A. 21 December 2007. 64. 1. 112–122. 10.1107/S0108767307043930. 18156677. 2008AcCrA..64..112S. free.
  3. Farrugia. Louis J.. WinGX suite for small-molecule single-crystal crystallography. Journal of Applied Crystallography. 1 August 1999. 32. 4. 837–838. 10.1107/S0021889899006020.
  4. Dolomanov. Oleg V.. Bourhis, Luc J. . Gildea, Richard J. . Howard, Judith A. K. . Puschmann, Horst . OLEX2: a complete structure solution, refinement and analysis program. Journal of Applied Crystallography. 24 January 2009. 42. 2. 339–341. 10.1107/S0021889808042726.
  5. Barbour. Leonard J.. X-Seed — A Software Tool for Supramolecular Crystallography. J. Supramol. Chem.. 2001. 1. 4–6. 189–19. 10.1016/S1472-7862(02)00030-8.
  6. Spek. Anthony L.. Structure validation in chemical crystallography. Acta Crystallographica Section D. 20 January 2009. 65. 2. 148–155. 10.1107/S090744490804362X. 19171970. 2631630.
  7. Web site: ShelXle Download Page. 2021-09-15. www.shelxle.org.
  8. Web site: ShelXle. 2021-09-15. SourceForge. en.
  9. Web site: The SHELX homepage. shelx.uni-goettingen.de. 2016-09-06.