Integration with current tools
The Daylight toolkits/programs provide functionality for manipulating
molecules and data about molecules. Many applications use reaction ideas (eg.
manipulating molecules) or extend to reactions and are not easily implemented
using the current toolkits.
Recently, vast sources of reaction information have become available. There
are databases of reaction information which cannot be processed with todays
tools. A key example is the Spresi database of 2 million+ reactions. Subsets
of the Spresi Reaction database have been made available in various forms but
the complete database is too large to be handled by typical in-house database
Synergy with mixtures
Mixture processing has become very important. There are several intriguing
approaches to handling and representing mixture information which rely on
expressing mixtures as reactions between sets of molecules. Clearly, these
approaches are worth exploring.
Quite a few sites have expressed an interest in migrating towards Daylight
solutions, and integrated reaction-oriented tools will make the process