Filter by SMARTS Dialog Box

Set up criteria for filtering reactants and products by occurrences of SMARTS patterns.

To open this dialog box, click the SMARTS Filter button in the Define Reactants step of the Reaction-Based Enumeration Panel or in the Automated Reaction-Based Enumeration Panel.

  • Features
  • Additional Resources

Filter by SMARTS Dialog Box Features

Criteria table

Criteria for filtering by SMARTS patterns. Each row defines a criterion; new rows can be added with the Add Row button. The columns in the table are used to set up the criteria:

Criteria Choose the criterion for matching the SMARTS pattern, from Contains or Does not contain. If you choose Does not contain, the Min. Count and Max. Count are set to zero and made noneditable.
SMARTS Enter the SMARTS pattern in this column.
Min. Count Specify the minimum number of occurrences of the SMARTS pattern that must be matched in the reactant or product. The value is set to zero and made noneditable if you choose Does not contain for the criterion, i.e. the reactant or product must not contain (have zero instances) of the SMARTS pattern.
Max. Count Specify the maximum number of occurrences of the SMARTS pattern that must be matched in the reactant or product. The value is set to zero and made noneditable if you choose Does not contain for the criterion, i.e. the reactant or product must not contain (have zero instances) of the SMARTS pattern.
Title Optional description of the SMARTS pattern, which you can use for identification.
Add Row button

Add a row to the table with default settings.

Delete button

Delete the selected rows from the table.

Read SMARTS Filter button menu

Read a file containing SMARTS criteria, and append the criteria to the table. The choices are:

  • From File—browse to a file containing the filter. The file is a tab-delimited file containing the SMARTS pattern, minimum and maximum counts, and the title (columns 2-5 of the table). Opens a file selector so you can locate the file, which should have a .cflt extension.
  • From Predefined Filters—load a standard filter from the installation. The submenu offers these choices: Standard, PAINS, and REOS.
Write SMARTS File button

Write the contents of the table out to a SMARTS filter file. Opens a file selector so you can name the file, which should have a .cflt extension.

Reset Panel button

Clear all data from the table.

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