Comprehensive handling of reaction information
Requires the right mix of capabilities and tools, as well as flexibility in
representing the information. For example, an atom mapping is a very powerful
piece of information to have about a reaction; it allows you to use the
reaction in more ways. Yet, it is impractical to require an atom map for
every valid reaction.
The key questions are 'What type of reaction information will we encounter?'
and 'What can we do with this information?'
Tight integration with current toolkits
Clearly, molecules and reactions are closely intertwined, both in chemistry
and in the systems that one uses in handling information about chemistry. The
"Reaction System" must be closely integrated with the current molecule tools.
Intuitive extensions of current languages & tools
The languages which we use to represent chemistry (SMILES, SMARTS, etc.), the
toolkit model (objects, properties), and the database services (Thor, Merlin)
are all useful platforms for expansion into reactions. It would be a mistake
to diverge radically from these established models in developing reaction
tools. By the same token, the languages and tools must fit the model that our
users expect and are comfortable with for handling reactions.