Intro to Daylight
The purpose of this talk is to set the stage for the presentations of new developments at Daylight and user research projects to follow.
In lieu of introductory tutorials on the Daylight suite of software tools, I will attempt to provide an overview of the Daylight system and approach so new users will have perhaps an adequate background for making sense of the presentations to follow. For those already expert in Daylight, this will be a review.
I will then briefly list the new developments at Daylight and featured at this meeting by Daylight and our partners.
|Meaningful||in relating to the science.|
|Powerful||enough to do the task and more.|
|Flexible||to evolve and adapt with users and tasks.|
|Simple||enough to be used widely and productively.|
(... and last but not least, has a cute name.)
For many simple tasks, accomplished with Daylight X-windows or web applications, the user interface requires only that the user draw a chemical structure and click a submit button.
It is a goal of some that computers learn to interact with humans via natural language and thereby merge the means of human-human and human-machine communication. But for now, point-and-click GUI's are generally agreed to be the user-friendliest.
But to achieve Power and Flexibility we need to appreciate the system on a deeper level.
|Date||Language||and...||Toolkits (4.5x)||Applications (4.5x)|
|1983||SMILES||Simplified Molecular Input Line Entry System introduced (at EPA by David Weininger)||SMILES, etc.||All!|
|1984||SMILES||Canonicalization algorithm makes Thor possible.||SMILES, Thor, etc.||Thor, Merlin|
|SMARTS||SMILES ARbitrary TargetS introduced, subgraph pattern language, superset of SMILES||SMARTS, Merlin||Merlin|
|1986||TD T||Thor Data Trees introduced||Thor||Thor|
|1987||Fingerprints||Fingerprints and their ASCII encoding makes Merlin possible.||Fingerprint, Merlin||Merlin, MCL|
|1989||Isomeric SMILES||Stereoisomeric and isotopic SMILES introduced.||SMILES, etc.||Thor, Merlin , etc.|
|1990||C port (4.1) allows arbitrary length SMILES (>512)|
|1990||Daylight Toolkit API - Stable toolkit function libraries.|
Monomer SMILES (MDEF)
|Combinatorial chemistry tools introduced.||SMILES, Monomer||Thor, Merlin|
|1994||MCL||Merlin Control Language||Merlin||MCL|
|1995||CEX||Free CEX tools from CEX consortium.|
|1996||Reaction SMILES||Reaction SMILES introduced||SMILES, Reaction||Thor, Merlin|
|1996||DayPerl||DayPerl contributed by Alex Wong and Chiron.|
|1996||HTML/CGI||DayHTML and DayCGI tools introduced.||DayCGI||Thor, Merlin, custom apps|
|1998||Daylight Java Tools introduced.|