Saving the Selection

Atom selections are temporary: they are not stored by default. There is one exception: the previous atom selection is stored and can be reapplied with the Previous button on the Selection toolbar.

If you want to save an atom selection for future use, you can do one of the following.

  • Store the selection in one of ten memory locations for use within the Maestro session.

    To save the selection in memory location 3, for example, ensure that the pointer is in the Workspace, then press Ctrl+3 (⌘3), or choose Select → Quick Save (within session) → Selection 3. You can also right-click on Current Selection in the Structure Hierarchy and choose Quick Save.

    Selections are stored as ASL expressions that consist of the atom numbers within the Workspace of the selected atoms. When you change the contents of the Workspace, the atom numbers can change. If you retrieve a selection from memory after changing the Workspace contents, the selection is applied to the current atom numbering, and might result in a selection that is different from what you expected. However, if you replace the Workspace contents with a conformer of the previous contents, for example, the stored atom selections should apply to the corresponding atoms in the conformer. As another example, if you included a protein in the Workspace first, selected some protein atoms, and saved the selection, you could include various ligands in the Workspace along with the protein, and the saved selection would still select the same protein atoms.

  • Create a named atom set that is stored in the current project or externally.

    Named atom sets can be created in the Create Custom Set Dialog Box. This panel allows you to create the sets, apply the sets to the Workspace, and to export and import sets that are at locations outside the project. To open this dialog box,

    1. Click the Choose item button,

      or choose Select → More Objects to open the Select Objects pane.
    2. Under Custom Sets, click Manage Sets to open the Manage Sets Panel.
    3. Click the Add button to open the Create Custom Set Dialog Box.

    You can edit existing sets to change their content or create new sets in the Edit Custom Set Dialog Box, which you open from the Manage Sets Panel.

    Named sets can also be created in the Atom Selection Dialog Box (click Define on the Selection toolbar).

    You can also save the current selection as a named atom set by right-clicking on Current Selection in the Structure Hierarchy and choosing Save as Custom Set. This option allows you to save the selection in terms of other entities than the atom numbers (which are relative to the Workspace), and apply other conditions that constrain the selection. See Save Selection as Custom Set Dialog Box for more information.