Add Substructure Count Property Dialog Box

Add properties that are counts of substructures to project entries.

To open this dialog box, do one of the following:

  • Click the Tasks button and browse to Project Table and Project Operations → Add Substructure Count
  • In the Project Table panel, choose Data → Add Property → Substructure Count

  • Features
  • Additional Resources

Add Substructure Count Property Dialog Box Features

Property name text box

Specify the name of the substructure count property.

SMARTS text box

Enter and edit the SMARTS pattern for . If you get the SMARTS pattern by using one of the buttons below, you can modify it afterward by editing the text in this text box.

Get from buttons

Get the SMARTS pattern for from the source specified by one of the buttons.

Workspace

Select the atoms in the Workspace for the SMARTS pattern and click Workspace. When you click the button, a SMARTS pattern is generated for the Workspace selection and replaces the contents of the SMARTS text box.

Sketch

Click Sketch to open the 2D Sketcher Panel and sketch the structure corresponding to the SMARTS partern. When you close the Sketcher, a SMARTS pattern is generated for the sketched structure and replaces the contents of the SMARTS text box.

Ignore entries with more than N atoms option and text box

Limit the number of atoms in any entry for which substructure counts are generated to the value specified in the text box. The time to generate substructure counts increases with the size of the structure, and can fail for structures with very large numbers of atoms. This property is intended for ligand-sized molecules.

Recalculate existing values option

If this option is selected, calculating a property that already exists replaces the property values with new values. If it is not selected and the property exists, the property will be calculated only for the entries that do not already have values.

Add properties to selected entries only option

Calculate the property values only for the selected entries. By default, the values are calculated for all entries.

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