When running a filtering process, you can specify the following filtering options:
Basic Search Options
Chemistry Search Options
General Search Options
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.
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|
The similarity search type is not available in this dialog window. Use the Dissimilarity function instead of it.
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.
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:
With this option, you can specify what would you like to do with the rows containing the hit structures.
Clone Rows: The results will be copied to a new worksheet, the detailed steps are described in Clone Results to a New Sheet subsection.
The default values are as follows:
Hit Alignment Mode:
Non Hit Color:
For a detailed description, see Query Guide.
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
Partial, and Hit Coloring option to
TRUE. This way you can display hit structures rotated as the query structure without coloring them.
Specify the color of non-hit structures with this option.