Assembling off-the-shelf Components Into Useful Applications

TJ O'Donnell
O'Donnell Associates and Gnova Software

The Daylight toolkit provides a very powerful and flexible set of functions for working with chemical structures in computers and databases. Daylight also provides a number of end-user applications. But the power of Daylight resides in the user's ability to construct applications that meet their particular needs. Most of the presentations at MUG demonstrate this. While one can write elaborate and powerful applications using all the features of the Daylight toolkit, is is also possible to quickly write smaller applications that perform many useful tasks.

I will show how one can use readily available, off-the-shelf components to quickly create fully functional applications. For structure sketching and output, Marvin and ChemDraw allow easy use of SMILES and even SMARTS. They can be used alone to make your desktop more Day-friendly, or they can be readily integrated into web applications.

I will show how these can be knit together with applications available in the Daylight "contrib" library, such as merq (for Merlin searching) and findsubs (for SAR table construction).

While some of these applications, such as Marvin and ChemDraw are not free and cannot be redistributed here, I will contribute the applications shown here.