MUG '99 -- 13th Daylight User Group Meeting -- 23-26 Feb 1999

Using Daylight Tools with the ChemDraw plug-in on the Web

TJ O'Donnell, O'Donnell Associates
John Blankley, Parke-Davis, Ann Arbor MI
Tom Doman, Searle/Monsanto


We have developed several web-based applications that use ChemDraw to input and display molecular structures. These apps are cgi programs that make extensive use of the Daylight toolkit. We will discuss two applications, WebTables and ChemMart. WebTables allows input of thousands structures from a variety of sources, computes molecular properties and stores them in a table for display and output to a file. It is intended for modelers doing QSAR type analyses. ChemMart is intended more for the casual user. It allows lookup or sketching of tens of compounds and locates neighbors or substrucutres in several databases, including ACD. It also allows computation of some molecular properties. We will demonstrate these applications and discuss how they were implemented using HTML, JavaScript, CGI, Perl and the Daylight toolkit.