R-group Decomposition-Select Query and Target Tab

After clicking the R-group Decomposition button on the ribbon, a new dialog opens.

images/download/attachments/1806971/R-group_Decomposition_Select_Query_and_Structure_Tab.png

The first tab of this dialog is the Select Query and Target tab, it consists of the following parts:

  • Query Structure

  • Target Structures

  • Destination

Query Structure

You can specify the query structure by using one of the following methods:

  • Click the browse button to open a file. A red exclamation mark with a tooltip is displayed if the selected file cannot be recognized by the system.

  • Drag the file that contains the query structure to the picture box.

  • Enter a file name with the associated path. A red exclamation mark with a tooltip is displayed if the selected file does not exist.

  • Double-click on the picture box to open the structure editor and draw the query structure.

  • Paste a structure from the clipboard by using the Paste context menu button or the Ctrl+V shortcut.

images/download/attachments/1806971/R-group_Decomposition_Query_Structure.png

You can specify in Options > General > R-group Decomposition if you want the system to use the active cell in the file or remember the previously specified query structure within a session.

It is possible to generate a Structure-Activity Relationship (SAR) table from your data. To do this, you have to tick the Generate SAR table only check-box.

For more information, see the SAR Table Generation section of this guide. In this case, the R-group decomposition process will run, and based on the results, a SAR worksheet will be generated.

Target Structures

You can specify the target structures in the following ways:

  • Select a file by clicking the open button. A red exclamation mark with a tooltip is displayed if the selected file cannot be recognized by the system.

  • Enter the file name with the associated path. A red exclamation mark with a tooltip is displayed if the selected file does not exist.

  • Select a worksheet and a structure column, which contain the target structures.

images/download/attachments/1806971/R-group_Decomposition_Target_Structures.png

In Options > General > R-group Decomposition you can specify the structure detection type. Additional structure columns can be listed in the Structure Column drop-down list according to the detection type.

  • Include hidden structures as well: By checking this box the decomposition process will include any kind of hidden structures. Both hidden rows and columns will be taken into account during the process.

  • My data has headers: If this checkbox is selected the first row of the spreadsheet will be considered as a header row that contains no structures. In this way, this row will not be included in the decomposition process.

Destination

You can specify the destination of the R-group decomposition results. By default, the To Different Location radio button is selected. In this way, the results of the process will be placed on an empty new worksheet.

The destination workbook and worksheet can be specified for the R-group decomposition process. Use the combo box to specify the desired workbook and worksheet. The active worksheet is selected by default.

images/download/attachments/1806971/R-group_Decomposition_Destination.png

To Workbook and Worksheet

It is also possible to create a new worksheet for the process by typing in a name for the new sheet. A red exclamation mark with a tooltip indicates if the entered sheet name already exists, contains a not allowed character, or the field is left blank.

In Office 2013 and newer Office versions, it is not possible to import to another workbook, the drop-down list is deactivated, only the worksheet can be selected.

Use the Rename Target Worksheet checkbox to overwrite the name of the selected worksheet with the name of the file that contains the target structures

The target worksheet cannot be renamed if the name of the selected table contains any characters that are not allowed in sheet names, for example, square brackets.

The default state of the checkbox can be specified in Options > General > Worksheet Name. If there are structures displayed on the worksheet, this option is disabled.

Data Placement

  • Append: By using this radio button when the results are selected to be placed on a worksheet, which is not empty, the results will be appended to the existing structures and data.

  • Overwrite: By using this radio button when the results are selected to be placed on a worksheet, which is not empty, the results will overwrite the existing structures and data on the sheet.

    • Start: When overwriting the existing data, it is possible to specify a starting cell for the process. The column and row number can be specified or the active cell can be selected as a starting cell.

Alternatively, you can use the New columns right from the target structures radio button. In this case, the results will be placed on the right side of the structures.