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ShelXle 1.0 Revision 1334 (GPLv2)

1 year ago 73

Visualize, manage and edit three-dimensional structures of atoms, being able to customize every aspect of their appearance with SHELXL interface

ShelXle is a comprehensive and reliable piece of software that is meant to provide users with a Graphical User Interface for SHELXL, which is a crystal structure refinement tool. It comprises a syntax highlighter and an editor to offer users the ability to process INS and RES files more easily.

Clear-cut and practical usage

In terms of looks, the application displays a fairly straightforward and easy to handle appearance, much of its functionality being quite intuitive, yet relying entirely on pre-existing SHELXL-associated input and output files.

Resorting to menus for neatly organizing its functions, as well as ribbon buttons for quick access, ShelXle allows users load the files they want to work with, in just a couple of clicks, and then start modifying them.

Customize and edit atoms in three-dimensional crystal structures with this SHELXL GUI

To get things started, users need to import the files they wish to process, in INS or RES format, depending on whichever they have at hand. However, ShelXle does not come with any samples, which makes it difficult for novices to get the hang of it, thus requiring a very thorough analysis of the help documentation.

Once the three-dimensional crystal structure file has been loaded into the utility, users can begin to adjust the ‘Style’ of the atoms, modifying ‘Bond Strength’, ‘Level of Detail’, ‘QPeak-Size’, ‘Max H-Acceptor Distance’ and ‘Min H-Bond Angle’ values. Moreover, they can edit the atom’s type and colors, along with several other parameters.

The ribbon buttons allow users to add ‘Tubes’, ‘Ball-sticks’, or toggle ‘ADPs', ‘Bonds’, ‘Labels’, ‘Unit Cells’ or ‘H-Bonds’. Similarly, they can alternate between an orthographic and an a central perspective projection, depending on their particular needs.

A useful GUI for editing 3D crystal structures

To summarize, ShelXle proves to be an efficient and handy tool that chemistry enthusiasts can rely on for editing the appearance of the 3D crystal structures, enabling them to customize the look of the atoms on the fly.

Filed under

Molecule refinement SHELXL GUI Refine molecule Molecule Atom Refinement SHELXL

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