Define SMARTS Dialog Box

Define SMARTS to use for reference selection or alignment.

To open this dialog box, click the Define SMARTS link in the FEP+ Pose Builder Panel panel.

  • Features
  • Additional Resources

Define SMARTS Dialog Box Features

Import Table Link

Populate the SMARTS table from an existing CSV or TSV file containing the SMARTS pattern and reference mapping.

SMARTS table

Define SMARTS patterns in the Matching SMARTS column and map them to a reference ligand in the Reference column.

Double-click on a cell to edit it. In the Matching SMARTS column, you can click on the pencil icon to open the 2D Sketcher Panel. Click the plus icon on the right to add rows, or select a row and click on the minus icon to delete the row. Use the arrow icons to move entries up and down in the table.

Load from Selection link

Click to add a row to the SMARTS table with a SMARTS pattern defined by the selected atoms in the Workspace. A warning dialog appears if no atoms are selected in the Workspace.

Sketch link

Opens the 2D Sketcher Panel where you can use a sketch to define a SMARTS pattern.

Reset button

Reset the panel to its default settings. Clears all data from the panel.

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