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
-
Open the MKS Chemical Design Examples document.
-
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.
-
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.
-
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.
-
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.
-
Enter a name for the new design. Optionally enter a
reference and comment.
-
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
-
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.
-
Activate the working copy of the chemical design document
we created in the previous example.
-
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.
-
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.)
-
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.
-
Select Chlorine from the Entities list and press the
dialog's OK button. Chlorine will be added to the
list of design elements.
-
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
-
Activate the working copy of the chemical design document
we created in the previous example.
-
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.
-
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.)
-
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.)
-
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.
-
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.
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