ShelXle

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ShelXle
Developer(s)Christian B. Hübschle
Initial release2011
Stable release
1.0.1229[1] Edit this on Wikidata / 26 February 2021; 3 years ago (26 February 2021)
Written inC++
Operating systemWindows, Linux, macOS
TypeMolecular modelling
LicenseGNU Lesser General Public License
Websitehttp://www.shelxle.org/index.php

The program ShelXle[2] is a graphical user interface for the structure refinement program SHELXL.[3] ShelXle 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.

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,[4] Olex2,[5] XSEED,[6] PLATON and SYSTEM-S,[7] and the Bruker programs XP and XSHELL)

ShelXle is

Ubuntu
. The Windows binary is distributed with the
NSIS Installer
.

Features

  • Editor featuring syntax highlighting and code completion for the SHELX instructions.
  • Clicking on an atom in the structure view sets the text cursor to the line that contains this atom.
  • Locating atoms in structure view from the editor.
  • Rename mode with support of residues and disordered parts and free variables.

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[3] 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.[10]

External links

References

  1. ^ https://www.shelxle.org/shelx/chlg/changelog.php. {{cite web}}: Missing or empty |title= (help)
  2. PMID 22477785
    .
  3. ^
    PMID 18156677
    .
  4. doi:10.1107/S0021889899006020
    .
  5. doi:10.1107/S0021889808042726
    .
  6. doi:10.1016/S1472-7862(02)00030-8
    .
  7. PMID 19171970
    .
  8. ^ "ShelXle Download Page". www.shelxle.org. Retrieved 2021-09-15.
  9. ^ "ShelXle". SourceForge. Retrieved 2021-09-15.
  10. ^ "The SHELX homepage". shelx.uni-goettingen.de. Retrieved 2016-09-06.
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