Menus, Buttons and Panes

The following options in the Menu Bar, Tool Bar and Panes are common to all Lhasa Knowledge Suite programs.

Menu Bar

The following table describes the uses of the menus.

Menu

Description

File

Enables you to open structures or enter Smiles, InChI or Molfile contents, create new structures, export structures, save and open prediction files, create folders and delete items in the Predictions pane, and exit Nexus.

Window

Enables you to change the focus between views and reset the panes to the default setting.

Prediction

Enables you to set up and start predictions and queries and manage knowledge bases. The other items in this menu depend on the Nexus programs that you have installed.

Reports

Enables you to create a report for a prediction. Only available if you have selected a prediction in the Predictions pane.

Tools

Enables you to set preferences for the panes and the prediction displays. The other items in this menu depend on the Nexus programs that you have installed.

Help

Provides access to the online help and tutorials. The Help About window contains details of the Lhasa Knowledge Suite programs and installation.

Tool Bar

The following table describes the uses of the tool bar buttons. Other buttons are available for the individual programs. See the help for the program for details.

Tool

Description

Opens an empty canvas in the structure editor that enables you to draw a new structure or import an existing structure.

To create a folder below the selected folder in the Predictions pane or as a top-level folder.

Note  To create a folder at the top level, right-click anywhere in the Predictions pane, and then click this button.

Enables you to open one or more existing structure files for which you want to run predictions or queries.

Enables you to set up and run a Derek Nexus prediction for one or more selected structures. This is only available if you have Derek Nexus installed and licensed.

Enables you to set up and run a Meteor Nexus prediction for the selected structure. This is only available if you have Meteor Nexus installed and licensed.

Enables you to set up and run a Sarah Nexus prediction for the selected structure. This is only available if you have Sarah Nexus installed and licensed.

Enables you to set up and run a Vitic Nexus query for the selected structure. This is only available if you have access to Vitic Nexus.

Enables you to set up and run an ICH M7 prediction for one or more selected structures. This is only available if you have Derek and Sarah Nexus installed and licensed.

Enables you to create reports in many formats for a prediction or query, which you can save, print and email. Each program has different report options. See the online help for the relevant program for details.

Panes

The following panes can be moved, resized or hidden. To return to the factory default layout select Window | Reset Perspective.

Predictions Pane

The Predictions pane contains folders, structures, Nexus predictions and Vitic queries. If you select a structure, it is shown in the structure editor. If you select a prediction or query, the prediction or query is shown in the results display. For more details, see About the Predictions Pane.

Folders are a useful way to organise and manage your structures and results files.

Notes about file names in the Predictions pane:

Structure Editor

The structure editor enables you to draw, import and edit structures before processing. You cannot edit structures after they have been processed. For more details, see About the Structure Editor.

Results Panes

The results panes display the results of a prediction or query. See the online help in the relevant program for detailed information about the results panes and understanding your results.

Jobs Pane

The Jobs pane lists predictions or queries that are currently processing. The jobs are removed when processing is complete.

Problems Pane

The Problems pane shows the details of any problems with the selected structure (single structures only). Errors, such as valency violations, must be corrected before the structure can be processed. Warnings are for information only, so processing can continue.

Structure Properties Pane

The Structure Properties pane shows the calculated value for LogP, LogKp and molecular weight for a single structure. This information is read-only on this page, but you can change the values using the prediction setup options in Derek Nexus and Meteor Nexus. See the online help for the relevant program for details.

To edit values, select the 'Overwrite' check box, then select the value and change it.