Graphical Chemical Design Structures Section
Applicability: Synapse (core versions 0315+)

A graphical design enables you to assemble molecular structures atom by atom while Synapse estimates physical properties and evaluates constraints. Thus, to constuct new molecular structures, you must specify the elements and bonds to be used in each graphical chemical design.

The Design Structures Section contains two fields. The Design Elements field enables you to specify the elements to be used in the design. The Design Bond Types field specifies the bondy types to be used in the design.

Tip: Specify a knowlege base first

Because the elements specified in the Design Elements field will be used to construct molecular structures whose properties will be estimated by group contribution techniques, you must first specify the source knowledge base for the design. (See documentation on the Knowledge Base Section for details.)

Although you do not need to specify a source knowledge base to enter Design Bond Types, we still recommend that one of the first tasks after you create a new design is to specify its source knowledge base.

Example: Create a new graphical chemical design
  1. Open the MKS Chemical Design Examples document.
  2. Create a "working" copy of the MKS Chemical Design Examples document for use in this example. See here for details on how to create copies of documents.
  3. Using the tabs at the top of the document, change to the Graphical Designs Chapter by clicking the left mouse button on the Graphicals tab.
  4. Create a new Graphical design by pressing the "+" button in the menubar or executing the "Add New Page" command found on the Edit menu. A new, blank page will be added to the current document.
  5. Click the left mouse button in the Identifier Pane, the large white box at the top of the page. The application will activate the pane's datum edit dialog.
  6. Enter a name for the new design. Optionally enter a reference and comment.
  7. Finally, press the dialog's Save button. The application will save the new design's identifier into the current document and display the new name you just entered.
Example: Specifying design elements
  1. Open the MKS Core Knowledge Base document. We will not be making any changes to the document so you do not need to make a working copy.
  2. Activate the working copy of the chemical design document we created in the previous example.
  3. Using the tabs at the top of the document, change to the Graphicals Chapter by clicking the left mouse button on Graphicals tab. Navigate to the graphical chemical design we created in the previous example.
  4. In the Design Structures Section click the left mouse button on the Design Elements field's table control. The application activates the Design Elements Dialog. (See documentation on the Design Elements Dialog for details.)
  5. Click the left mouse button on an empty table row and press the dialog's Edit button. The application activates the Select Design Elements dialog.
  6. Select Chlorine from the Entities list and press the dialog's OK button. Chlorine will be added to the list of design elements.
  7. Continue the element selection process by repeating the previous procedure. When all desired elements have been selected, press the dialog's Save button. The design elments will be stored into the current document.
Example: Specifying design bond types
  1. Activate the working copy of the chemical design document we created in the previous example.
  2. Using the tabs at the top of the document, change to the Graphicals Chapter by clicking the left mouse button on Graphicals tab. Navigate to the graphical chemical design we created in the previous example.
  3. In the Design Structures Section click the left mouse button on the Design Bond Types field's table control. The application activates the Design Bonds dialog. (See documentation on the Design Bonds Dialog for details.)
  4. Click the left mouse button on an empty table row and press the dialog's Edit button. The application activates the Bond Types dialog. (See documentation on the Bond Type Dialog for details.)
  5. Select a bond type from the Bond Type control and press the dialog's OK button. The selected bond type will be added to the list of design bond types.
  6. Continue the bond type selection process by repeating the previous procedure. When all desired bond types have been selected, press the dialog's Save button. The design bond types will be stored into the current document.
Related Documentation
Topic Description
Getting Started using Synapse provides a quick tour of Synapse's capabilities including examples of chemical product design.
Designing Chemical Products a short video demonstrating how to use Synapse to design candidate chemicals that satisfy a set of physical property and molecular structure constraints.