Release 2.9.1
This update was actually fun! In order to support the Reactions section introduced in the last update, much of the search engine modeling had to be overhauled. Fortunately, this overhauling also made the process of introducing support for new rule defined reactions MUCH easier. In fact, this new modeling will make the future goal of allowing the user to add support for a new rule defined reaction easier as well.
The rule defined reactions that are now supported are as follows:
This update was actually fun! In order to support the Reactions section introduced in the last update, much of the search engine modeling had to be overhauled. Fortunately, this overhauling also made the process of introducing support for new rule defined reactions MUCH easier. In fact, this new modeling will make the future goal of allowing the user to add support for a new rule defined reaction easier as well.
The rule defined reactions that are now supported are as follows:
- Friedel Crafts Acylation
- Amide Reduction
- Catalytic Reduction of an Alkyne
- Liquid Ammonia Reduction
- E1 Elimination of a primary alcohol
With the introduction of support for the five reactions above, a few stereochemistry bugs presented themselves and needed to be fixed. One involved R/S stereochemistry found in cyclic carbon skeletons. Another involved the rendering of attachments to terminal carbons in the interface to show proper E/Z stereochemistry concerning vinyl groups ((1E)-1,2-dibromoprop-1-ene).
Finally, feedback was added to the Test Reaction part of the Reactions section to let the user know when a particular reaction could NOT be applied to the input molecule.
Future Considerations - Fortunately the overhaul of the search engine modeling system provides an implementation path for creating a feature that allows users to generate, test, and save their OWN rule defined reactions.
