Select by Smarts Panel

This panel allows you to select entries in the Project Table that match one or more SMARTS patterns.

To open this panel, choose Select → By SMARTS.

  • Using
  • Features
  • Additional Resources

Using the Select by Smarts Panel

To create a SMARTS pattern, you can use one of the following methods:

  • Type the SMARTS pattern into the text box.
  • Select atoms in the Workspace that define the substructure you want to search for, and click Get from Workspace Selection.
  • Click Sketch, draw the substructure in the Select by SMARTS - Sketch Structure panel, and click OK. See 2D Sketcher Panel for a description of the sketching tools.

To select entries that match a single SMARTS pattern:

  1. Define the SMARTS pattern by one of the methods described above.

  2. Choose a search scope and action from the Search option menu.

  3. Click Select.

To construct a complex search expression with several SMARTS patterns:

  1. Define the SMARTS pattern by one of the methods described above.

  2. Click AND, OR, or NOT.

    Another section containing a SMARTS pattern text box and Get from Workspace Selection button is added above the logical operator buttons.

  3. In this new section, define the SMARTS pattern by one of the methods described above.

  4. To add another SMARTS pattern, repeat from step 2.

  5. Click Select when all desired patterns are entered.

Matching is done in sequential order from the top, applying the logical operation at each step.

Select by Smarts Panel Features

SMARTS pattern text box

Enter the SMARTS pattern in this text box.

Workspace button

Click this button to get the SMARTS pattern from the current Workspace atom selection. If there is no atom selection and the number of atoms does not exceed100, the entire Workspace is used for the SMARTS pattern.

Sketch button

Create the SMARTS pattern by sketching a substructure in a 2D sketcher. Opens the Select by SMARTS - Sketch Structure dialog box, where you can sketch the structure using the standard 2D sketching tools (see 2D Sketcher Panel). When you click OK in the dialog box, the SMARTS pattern is entered into the SMARTS text box.

Logical operator buttons

These buttons allow you to combine two or more SMARTS patterns by performing AND, OR, and NOT logical operations. Clicking the button displays another SMARTS text box and Workspace and Sketch buttons above the logical operator buttons.

Search option menu

Choose the entries to search for matches to the SMARTS pattern, and the action to be taken with the matching entries.

  • All: replace current selection—Search all entries, and select only the matching entries (i.e. replace the current entry selection with the matches). This is the default when there are no entries or a single entry selected.
  • Selected: subset within current selection—Search in the current entry selection, and select only the matching entries. This is the default when more than one entry is selected.
  • All: add to current selection—Search all entries, and add to the selection any matching entries that are not already selected.
Ignore entries with more than N atoms text box

Entries with more than the specified number of atoms are skipped in the search for matches to the SMARTS pattern.

Select matching atoms in Workspace option

Select the atoms in the Workspace that match the SMARTS pattern in any entry that is selected by the SMARTS pattern.

Reset button

Clear all the SMARTS patterns.

Select button

Run the search and perform the entry selection. The number of entries scanned and the number of entries selected are displayed in a dialog box.

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