Filtering Options

When running a filtering process, you can specify the following filtering options:

  • Query Structure

  • Basic Search Options

  • Chemistry Search Options

  • Excel

  • Filter Action

  • General Search Options

  • Hit Coloring

Query Structure

The following methods can be used to specify the query structure:

  • Dragging a file that contains the query structure to the picture box.

  • Double-clicking the box and drawing the structure for the query. It is also possible to import the file or open one in the structure editor.

  • Pasting a structure from the clipboard by right-clicking on the box and using the Paste context menu item or by using the Ctrl+V shortcut.

Basic Search Options

Depending on the selected search type, different options are presented in this group (see the table below). Options that are not displayed when a specific type is selected, can be found at their original place, for example, in Chemistry Search Options or General Search Options.

Charge matching

Double Bond Stereo Check

Include Tautomers

Maximum Hits

Return Non-Hits

Stereochemistry

Similarity Threshold

Substructure

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Full

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Duplicate

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Superstructure

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Full Fragment

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The similarity search type is not available in this dialog window. Use the Dissimilarity function instead of it.

Chemistry Search Options

The following chemistry search options are available:

  • Absolute Stereo (Default value: Table Option)

  • Dissimilarity Metric (Default value: Default)

  • Exact Query Atom Matching (Default value: False)

  • Homology Broad Translation Mode (Default value: None)

  • Homology Narrow Translation Mode (Default value: None)

  • Hydrogen Count Matching (Default value: Auto)

  • Isotope Matching (Default value: Default)

  • Radical Matching (Default value: Default)

  • Similarity Threshold (Default value: 0.5)

  • Target Homology Matching Mode (Default value: All)

  • Vague Bond Level (Default value: Level Half)

For more information, see Query Guide.

Excel

  • My Data Has Headers: If this option is set to TRUE, the first row is considered as a header which contains no structures and will not be included in the filtering process. If it is set to FALSE the first row will also be filtered.

  • Target Column: This box lists columns that contain structures. The way of detecting structure columns on the worksheet can be defined in Options > General > R-group Decomposition and Filter > Structure Detection Type. The filtering process runs only on the selected column.

Results will contain structures for all structure columns, but matching substructures will be highlighted only in the selected structure column. Many other column types can be used as target columns, for example:

  • JCSYSStructure

  • JCIDSYSStructure

  • JCStructure

  • JC2DCleanStructure

  • JCCheckStructure

  • JCLargestFragmentStructure

Filter Action

With this option, you can specify what would you like to do with the rows containing the hit structures.

  • Action:

    • Clone Rows: The results will be copied to a new worksheet, the detailed steps are described in Clone Results to a New Sheet subsection.

    • Hide Rows: If this option is selected, rows that do not contain hit structures will be hidden. Only hit rows will be displayed on the worksheet.

General Search Options

Query Structure

The query structure applied for the search when importing can be specified here.

Hit Coloring

The default values are as follows:

  • Hit Alignment Mode: Off

  • Hit Color: Blue

  • Hit Coloring: TRUE

  • Non Hit Color: Gray

Other query options can be specified in the property grid.

Hit Alignment Mode

For a detailed description, see Query Guide.

Hit Color

Specify the color of hit structures with this option.

Hit Coloring

By setting this option to TRUE, you can display hit structures with the selected colors.

Hit coloring and hit alignment can be applied separately by setting the Hit Alignment Mode to Rotate or Partial, and Hit Coloring option to TRUE. This way you can display hit structures rotated as the query structure without coloring them.

Non Hit Color

Specify the color of non-hit structures with this option.