Molecular Graphics

Chemistry & Biochemistry

olXtl is a program for the creation, modification, manipulation, analysis, and viewing of molecular structures. Version 3.0 is a major update of Version 2.0, released in January of 2004. MolXtl is the Windows version of a program originally written in 1985 in Microsoft QuickBasic for DOS.

The initial motivation for writing the program was to provide the author with molecular graphics capabilites for “small molecule” crystallography, available at the time only from commercial diffractometer vendors. Soon after the software was written a number of programs for molecular visualization for the personal computer became available, but few produced publication-quality line drawings, or allowed for simple modification or graphical creation of molecular structures. This was the underlying motivation behind the creation of MolXtl. A Windows version of the program was written in 1998 in Visual Basic, chiefly because the original code was already written in Basic; Version 2 of the program was completed in 2003, modified to interface with Louis Farrugia’s excellent crystallography software package, WinGX (L. J. Farrugia, J. Appl. Cryst. (1999),32, 837-838.), and enhanced with OpenGL graphics.

While improvements have been made to the molecular viewing capabilities, MolXtl is, at its core, a program designed to allow the user to create molecules, add or subtract atoms or bonds, rotate and translate groups, determine fractional coordinates of added atoms, manipulate coordinate transforms, etc. It is an interactive program which allows the user to create a molecular structure on the computer screen from scratch, modify existing structures, and view , print, and store structural images as line drawings or rendered “pixel” drawings.

The executable version of MolXtl is available for use as a download from this web site.

This software is “freeware” in the truest sense of the word, provided free of charge to all non-commercial users. The software will be provided to any corporate user who produces written evidence that a contribution of $10,000 or more has been made to the University of Wisconsin-Milwaukee Foundation, targeted specifically to support the graduate program in chemistry at that institution. The author accepts no remuneration, nor does he accept any responsibility for its use. He uses the software often, and will continue to update/debug it when necessary. A user feedback page has been provided on this website for suggestions and bug reports. The author will continue to upgrade the software and fix glitches as time allows. The user should check this web site periodically for updates.

Please cite the following reference for MolXtl: D. W. Bennett, J. Appl. Cryst., (2004), 37, 1038.