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211
R-group Decomposition
·None: no attachment symbol will be displayed in the output. 
·Attachment mark: Special marker is used to define attachment
points in R-group nodes.
·Any-atom symbol: Any atom symbol (A) is used to define
attachment points in R-group nodes, this is the default option. In
the results numbers also displayed representing the corresponding
R-group index.
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212
R-group Decomposition
·R-group index = Atom map number: Attachment symbol is the atom
map number representing the corresponding R-group index (works
only with mapped structures).
·R-group index = Atom map label: Attachment symbol is an atom
label representing the corresponding R-group ID as: R1, R2, R3,...
4.
Display in Output
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213
R-group Decomposition
·Targets: In the column before the results of the R-group
decomposition process target structures, which matched the query,
will  also be  displayed.
·Non-matching  targets: Rows containing non-matching targets will
be inserted among the results of the R-group decomposition process
(keeping their order in the original sheet).
·Scaffolds: Scaffold structures will be displayed next to the results of
the R-group decomposition process.
After  specifying all  options, Run button becomes active.
10.3
Running the Decomposition  Process
1.
Clicking on the Run button starts the decomposition process.
2.
The progress and other information are displayed on the Progress
tab.
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214
R-group Decomposition
3.
The process may be stopped by clicking on the Stop button.
4.
When finished, the Stop button is replaced by the Close button.
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215
R-group Decomposition
5.
If the decomposition process has been completed without errors,
the dialog closes automatically. The results of the process are
displayed on the selected worksheet. (If no selection has been
made results will be placed on a new worksheet.)
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216
R-group Decomposition
11
SAR Table Generation
Based on R-Group decomposition results you can generate a
Structure-Activity Relationship table, which enables users to analyse
relationships between chemical structures and different measured
and/or calculated properties, which are available on your Excel
worksheet.
11.1
Running SAR Table Generation
1.
SAR table generation functionality is available on the R-group
decomposition form. By checking in the "Generate SAR table only"
button, you can specify if you want to carry out R-group
decomposition or SAR table generation.
217
SAR  Table Generation
2.
You can specify the query structure as it is described in the 
Selecting_Queries_and_Targets topic of this guide. The number of
R-groups to be taken into account in the decomposition process is
not limited, but at the same time only two R-groups can be
selected from the drop-down lists beside the "Generate SAR table
only" button. Please, note that R-groups should have unique
numbers, all R-groups should have different numbers. Only those
structures will be listed on the resultsheet, which contain
substituents at the specified connection points (see more in details
about the search algorithm here). The values displayed on the
sheet will be the average of the values belonging to other R-group
combinations. 
218
SAR  Table Generation
3.
SAR table generation can be processed only for structures available
on the worksheet. If you would like to process from a file, a red
exclamation mark appears beside the "Generate SAR table only"
button: 
4.
Press the "Generate SAR table only" button, column headers
available on current worksheet are listed in Selectable  Properties
text box.
219
SAR  Table Generation
5.
Select those properties from the list, which you would like to be
included in the SAR table generation process. One or more
properties can be selected at the same time by keeping the Shift or
the Ctrl buttons pressed.
6.
Press the Run button.
7.
The R-group decomposition and the SAR table generation processes
are both will be carried out, but the R-group decomposition results
will not be displayed. SAR results belonging to different activities/
220
SAR  Table Generation
properties will be displayed on separate sheets and named as the
column header of activity/property data. If there is a sheet with the
same name as the column header of the property, the new sheets
will have the same name but (2), (3), etc. will be added. 
The area of activity/property values will be selected by default, so
conditional formatting can be easily inserted on the sheet. 
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