2.6.2 Ways of Selecting Atoms and Molecules

Hit Edit or Selection in the top-level menu to get access to Select All, Deselect All and Invert Selection buttons.

Hit Selection in the top-level menu and then Select or Deselect in the pull-down menu. The resulting menu allows you to select or deselect:

All atoms of a particular type, e.g. Non-Hydrogen.

Individual Molecules or Atoms by left-clicking on them.

Right-click anywhere in the display area (atom, bond or background) and choose Selection from the resulting menu. This gives the same pull-down menus as described above.

Set the Picking Mode (in the tool bar near the top of the main Mercury window) to Select Atoms and click on individual atoms with the left mouse button to select them. Once selected, an atom can be deselected by clicking on it again.

When the Picking Mode is set to Select Atoms or Expand Contacts, all atoms become deselected if you left-click anywhere in the display-area background.

Press the shift key and then click on any atom to select or deselect the entire molecule containing that atom (when in Select Atoms mode).

Open the Atoms spreadsheet, e.g. by clicking on the More Info button (located at the bottom centre of the main Mercury window) and selecting Atom List... from the resulting menu. Clicking on a row of the spreadsheet then selects the corresponding atom in the main Mercury window. Clicking while holding the Control key down will cause previous selections to be retained; otherwise, they will be lost.

Once the Atoms spreadsheet is open, all atoms of a particular element type may be selected by a two-step process. First, sort the spreadsheet on element, label or Sybyl type (click on the Element, Label or SybylType buttons at the head of the spreadsheet); this will put all atoms of a given element type into adjacent rows of the spreadsheet. Then, click on the first of the required atoms, keep the mouse button depressed, move the cursor down to the last of the required atoms and release the mouse button. The first, last and all intervening atoms (i.e. all atoms of the chosen element type) should become selected.

To perform operations using the keyboard see Appendix B: Keyboard Shortcuts.