Create Library from SMARTS Panel

Run a job to create a new reactant library from a set of structures, by extracting structures that match a SMARTS pattern. The SMARTS pattern must define the reacting group in the reactant. When the job finishes, the library is stored in your User resources directory.

To open this dialog box, click the New button in the Reactant Library dialog box, or click the Tasks button and browse to Enumeration and Ideation → Create Reactant Library

  • Using
  • Features
  • Additional Resources

Using the Create Library from SMARTS Panel

This dialog box can be used to create multiple libraries. When you click Run, the dialog box stays open so you can set up another job for another library. The length of the job depends on the number of structures, and could take several hours. The Reactant Library Dialog BoxManage Reactant Libraries Panel is updated with the new library when you start the job, but the number of reactants displayed is zero until the job finishes, when it is updated with the number of reactants. The new reactant library is not available until the job finishes.

You can also create libraries from the command line—see Creating Reagent Libraries - Best Practices.

Create Library from SMARTS Panel Features

Reactant library name text box

Specify the name for the reactant library. This name is listed in the Reactant Library Dialog BoxManage Reactant Libraries Panel.

Structure source section
Use structures in option menu

Choose the structure source for locating reactants to add to the new library.

  • Project Table (n selected entries)—Use the entries that are currently selected in the Project Table or Entry List. The number of entries selected is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and select entries.
  • File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed.
Open Project Table button

Open the Project Table panel, so you can select the entries for the structure source.

SMARTS pattern section

Specify the SMARTS pattern used to find structures for the library. The SMARTS pattern should inlcude the functional group for the reactant type.

SMARTS text box

Enter the SMARTS pattern for finding structures with the desired reactant group in the text box. The text box text is replaced if you use the Get from buttons.

Get from buttons

Get the SMARTS pattern from one of the following sources:

  • Workspace Selection—Generate a SMARTS pattern for the Workspace selection.
  • Predefined SMARTS—Choose from a list of predefined reactant classes. These are the classes for which standard libraries are available in the installation. This could be useful for adding to a copy of the standard libraries for your own use.

The SMARTS pattern replaces the contents of the SMARTS text box. You can then edit the pattern in the text box.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the Create Library from SMARTS - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.

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