DRIVING FORCES:

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.

Data Availability

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 systems.

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.

Migration opportunities

Quite a few sites have expressed an interest in migrating towards Daylight solutions, and integrated reaction-oriented tools will make the process easier.