The Fragmentation Library™ module includes a full-featured graphical editor for entering and editing fragmentation reactions. To open Reaction Editor, simply select the Reaction Editor tab in the top left corner of the Fragmentation Library™ module.

The Reaction Editor buttons on the module buttons bar can be detached and placed anywhere in the program. Some drawing actions can be called up from pop-up menus by right clicking the mouse.

To add a new structure:

• Double click on the drawing canvas

• Or, click on the Add/Edit Structure button on the button bar

• Or, click the right mouse button on a blank canvas and choose the New Structure pop-up menu item

Structure Editor will then appear, where you can draw your fragment. This Structure Editor is a dialog window, which means you cannot open another window unless it is first closed. To place your fragment on the canvas, click the OK button. The fragment can be moved anywhere on the canvas by dragging the structure with the mouse.

To edit an existing structure:

• Double click on a fragment

• Or, select the structure and press the Add/Edit Structure button

• Or, point the mouse cursor at a structure, right click the mouse button and choose the Edit Structure pop-up menu item

Structure Editor will then appear. To confirm your changes, click the OK button. To reject the changes, click Cancel.

To add a straight reaction arrow:

• Click on the Draw Straight Arrow button and then point and click the mouse cursor on the canvas at the position you want to place the arrow

• Or, point the mouse cursor at a structure, right click the mouse button and choose the New Arrow pop-up menu item

In order for the expert system to correctly extract mechanisms, the structures in a reaction scheme must be properly connected by arrows. The system considers standalone structures and disconnected arrows as errors and ignores them. If a structure is connected with at least one arrow, the selection squares are displayed in green . If a structure is not connected, the selection squares are displayed in yellow . The same color-coding applies to arrows. If an arrow is connected with a structure, this arrow end will be shown in green. If the arrow end is not connected, it will appear in yellow.

To help you properly connect the drawing objects, small red selection squares will appear around the structure or arrow when you move them if the object is close enough to connect.

The arrow caption in Fragmentation Library window can be edited by double clicking on the arrow and entering the new formatted text into the annotation dialog box.

HighChem Fragmentation Library™ and Fragmentation Library™ are trademarks of HighChem, Ltd., Slovak Republic