Structure Property Definition Dialog Box

Define a structure property in terms of a SMARTS pattern. The number of occurrences of this pattern in a structure is the property value that is used in the optimization.

To open this dialog box, choose Define new SMARTS property from the Property menu in the Optoelectronics Genetic Optimization panel.

  • Using
  • Features
  • Additional Resources

Using the Structure Property Definition Dialog Box

This text box allows you to define arbitrary functional groups or structure fragments in terms of a SMARTS pattern, and use the number of occurrences of this group or fragment as a variable to optimize. For example, if you enter the SMARTS pattern n-0X2 (aromatic nitrogen) and you choose to maximize, the number of aromatic nitrogens will be maximized. If instead you specify a target of 4 then a high score will be given to molecules with 4 aromatic nitrogens.

Structure Property Definition Dialog Box Features

Template option menu

Select a template to use for the property. The SMARTS pattern for the template is added to the SMARTS text box and the name to the Name text box, both of which you can then edit.

SMARTS text box

SMARTS pattern that defines the functional group or structure fragment. You can type in or paste in a SMARTS pattern, or edit an existing SMARTS pattern.

Use Workspace Selection button

Select atoms in the Workspace and click this button to generate a SMARTS pattern for these atoms. You can then edit the pattern in the SMARTS text box.

Name text box

Enter a name for the property. This name is also used as the template name if you save the SMARTS pattern as a template. If you loaded a template and edited it, you can provide a new name in this text box.

Save as Tempate button

Save the current SMARTS pattern as a template. The name of the template is the one provided in the Name text box. The template is stored in your Schrödinger user resource area.

Reset button

Clear all data from the panel.

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