SMARTS Index Panel

Evaluate a SMARTS pattern in the Workspace and identify the SMARTS atom index of atoms that you pick in the Workspace.

To open this panel: click the Tasks button and browse to Structure Analysis → SMARTS Index Identifier.

  • Using
  • Features

Using the SMARTS Index Panel

The steps in using this panel are:

  1. Provide a SMARTS pattern: type, paste, or select atoms in the Workspace and use the Get from Selection button.
  2. Display the desired structure in the Workspace. It can be different from the one used to generate the SMARTS pattern.
  3. Click Evaluate SMARTS to find the SMARTS pattern in the Workspace structure.
  4. Select Pick and pick atoms in the Workspace to display the SMARTS index of the atom.

The index can be used in other panels where an index is required to specify an atom in a SMARTS pattern, such as for reactive atom indices and Glide constraints.

SMARTS Index Panel Features

SMARTS Pattern text box

SMARTS pattern to evaluate for the Workspace structure. You can type or paste the SMARTS pattern into the text box, or generate a SMARTS pattern from the Workspace atom selection by clicking Get from Selection.

Get from Selection button

Create a SMARTS pattern from the selected atoms in the Workspace. The pattern replaces the text in the SMARTS text box.

Evaluate SMARTS button

Evaluate the SMARTS pattern, finding all instances of the pattern in the Workspace structure. The instances are highlighted in the Workspace.

SMARTS Index report

Index of the picked atom in the SMARTS pattern.

Pick option

Select this option to pick atoms in the Workspace to find their index in the SMARTS pattern. The index is reported as the SMARTS Index. This option is not available until you have clicked Evaluate SMARTS.

Clear button

Clear all data in the panel.