Group Limits Section
Applicability: Synapse

Synapse generates candidate chemicals by assembling design groups into new molecular structures. The Design Groups Section is used to specify these design groups as well as the limits on their occrrence in new molecular structures.

For example, the previous image shows that seven groups can be used to generate new molecular structures. It also shows that every new molecular structure must have between 0 and 2 =CH- groups.

Example: Specifying design groups
  1. Open the MKS Chemical Design Examples document. Save a "working" copy of the document. (See documentation on Copying Documents for details.)
  2. Change to the Combinatorial Designs chapter and navigate to the page displaying the "Example Chemical Design C01".
  3. Click the left mouse button on the Design Groups Section's table control. The application activates the Design Groups Limits Dialog. (See documentation on the Groups Limits Dialog for details.)
  4. Click the left mouse button on the row of the Design Groups Limits Dialog's table control that lists the -F group. Then press the dialog's Edit button. The application activates the Design Group Limits Dialog.
  5. Change the Minimum Limit from 0 to 2 and the Maximum limit from 6 to 2. These changes now require every candidate molecular structure to have exactly two fluorine atoms. Then, press the dialog's OK button.
  6. The updated limit will be changed in the Design Groups Limits Dialog. Press the dialog's Save button to store these values into the current document.
Commands Menu

Clicking the right mouse button on the Design Groups Section's table control displays the commands menu.

The menu's commands enable you to edit, copy, cut and paste values to and from the edit control. See Common Menu Commands for documentation on these commands.

Example: Design candidate chemicals
  1. Ensure the Example Chemical Design C01 design we just modified in the previous example is the current design.
  2. Select the Design Candidates command from the chapter's Commands menu.
  3. The application activates the Combinatorial Chemical Design dialog. Press the dialog's Start button. Synapse will begin assembling and testing candidate molecular structures.
  4. Once the design is completed, press the dialog's Save button to store the candidates into the current document.

Eighteen chemical candidates were designed in the previous combinatorial design. These are shown in the following table.

These eighteen chemical candidates all have exactly two fluorine atoms as well as other design groups within the entered limits.

Related Documentation