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*   Drawing Fragmentation Reactions
Use the Fragmentation view to enter and edit fragmentation reactions.
v
To open the Fragmentation view for the current compound
Click the Fragmentation tab on the right side of the Database Manager window.
The Fragmentation view for the selected compound opens.
v
To create a new structure
1.
Double-click the Reaction page drawing area.
–or–
Click the Add/Edit Structure button in the toolbar.
–or–
Right-click a blank drawing area and choose New Structure from the shortcut menu.
The Structure Editor dialog box opens. For detailed instructions about using the Structure Editor, see Structure Editor Module.
2.
Structure Editor dialog box
You cannot open another window until you close the Structure Editor dialog box.
3.
Click OK.
The application adds your fragment to the Reaction page drawing area.
The new, unconnected structure is indicated with yellow handles, . If a scheme is formally incorrect, the software places a red border around it.
4.
Click the Check button, , to identify critical errors in the scheme.
You cannot save schemes with one or more critical errors (such as an unconnected fragment or the presence of more than one scheme) to the database.
5.
v
To edit an existing structure
1.
Double-click the fragment.
–or–
Select the structure and click the Add/Edit Structure button, , in the Reaction page toolbar.
2.
For detailed instructions, see Structure Editor Module.
3.
The application updates the modified structure in the Reaction page drawing area.
v
To add a reaction arrow
1.
a.
Click the Draw Straight Arrow button, , in the Reaction page toolbar.
b.
–or–
a.
b.
2.
As you move a connection arrow, red selection squares appear around the structure or arrow when the objects are close enough to connect.
For the application to correctly extract mechanisms, you must properly connect the structures in a reaction scheme with arrows (see Extracting Mechanisms). The application considers stand-alone structures and disconnected arrows as errors and ignores them.
When a structure is connected with at least one arrow, the Reaction page displays the selection squares in green . When a structure is not connected, the Reaction page displays the selection squares in yellow . The same color-coding applies to arrows. When an arrow is connected with a structure, this arrow end appears in green. When the arrow end is not connected, it appears in yellow.
v
To edit the arrow label
1.
The Arrow Caption dialog box opens.
2.
3.
4.


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Related Topics:
  Editing a Fragmentation Scheme
  Working with Records
  Extracting Mechanisms
  Using Library Reactions in Fragmentation Prediction
  Searching for Fragmentation Criteria
  Comparing Fragments
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