Confgen Panel

Confgen Panel Features

• Use structures from option menu
• Open Project Table button
• File name text box and Browse button
• Target number of conformers text box
• Perform force field minimization on output conformers option
• Job toolbar
• Status bar

Further options are available if you run confgenx Command Help from the command line.

Use structures from option menu

Choose the structure source for conformer generation. For Maestro Elements, only the Workspace can be used as the source.

• Project Table (n selected entries)—Use the entries that are currently selected in the Project Table or Entry List. The number of entries selected is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and select entries.
• Workspace (n included entries)—Use the entries that are currently included in the Workspace, treated as separate structures. The number of entries in the Workspace is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and include or exclude entries.
• File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed.

Open Project Table button

Open the Project Table panel, so you can select or include the entries for the structure source.

File name text box and Browse button

Enter the file name in this text box, or click Browse and navigate to the file. The name of the file you selected is displayed in the text box.

Target number of conformers text box

Specify the desired number of conformers. This number controls how comprehensive the search is. The actual number returned may differ a little from this value.

Perform force field minimization on output conformers option

Perform a minimization of the output conformers, using the OPLS_2005 force field with a dielectric constant of 10. When this option is in use, the minimization dominates the time taken per ligand, so the throughput is much slower.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the Confgen - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.