Sunday, November 4, 2018

Introduction of Intermediate Molecule Design and Intermediate Pathway Search Tutorials, fix of nomenclature bug

Release 2.11.1

A shorter update than last time, two more new tutorials were added: 1) An intermediate molecule design tutorial and 2) An intermediate pathway search tutorial.

The goals for the new intermediate level tutorials were:

  1. Get the user comfortable with designing a molecule with a more complex base skeleton.
  2. Familiarize the user with the two methods of changing types of bonds between two atoms in a molecule: clicking on the existing bond, and selecting a new bond type from the drop down list in the inspector.
  3. Familiarize the user with the New (+), Undo, Redo, Copy, and Paste control buttons.
  4. Introduce the process of adding more complex side chains to the molecule, such as acetyl groups, to the user.
  5. Familiarize the user with the process of using the zoom in, zoom out, and drag controls to edit/create more complex molecules.
  6. Familiarize the user with a more complicated pathway search. This includes using the MolGen Reaction database as a source for the pathway search and a longer time limit, of one minute, to perform the search. 
  7. Introduce the user to a pathway search that has real world applications as part of the tutorial. 
The chosen molecules for the tutorials were benzene and aspirin (2-acetoxybenzoic acid). Fortunately, the framework was already in place for creating the two new tutorials, so not much of the interface needed to be modified at all. The two new tutorials are up as the Intermediate Molecule Design tutorial and the Intermediate Pathway Search tutorial.

Additionally, one nomenclature bug was fixed. Previously, a molecule that contained a side chain of methyl that in turn contained two or more of the same functional group would NOT properly display the multiple group prefix (di, tri) in the radical name. One example of this (dihydroxymethyl)cyclohexane. This was previously, incorrectly named as (hydroxymethyl)cyclohexane, even with two hydroxyl groups attached to the methyl radical.This bug was actually discovered while creating the molecule 2-acetoxy-1-(dihydroxymethyl)benzene, a molecule the user will create on the way to creating aspirin.

Thanks! Again, keep the comments and emails support@organicchemmaster.com coming!


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