R-Group Analysis — SAR Table Panel

SAR Table Panel Features

 

• Cores display
• View SMILES button
• View 2D Images button
• Select Properties button
• Sort button
• Table
• R-group size slider and text box
• Export Image button
• Export CSV button
• Show selected structures option
• Show all structures option
• Clear Selection button

Cores display

Shows the 2D structures of the cores. The R groups are labeled with the position index as a suffix, e.g. R₁. Pausing the pointer over a core displays an enlarged image. Multiple cores can arise from the use of Canvas MCS methods that allow different atom or bond types to be treated as equivalent.

Note that some structures that are actually different can look identical in the 2D representation, such as cis and trans configurations of the hydrogen atom on an imine.

View SMILES button

View 2D Images button

Click this button to switch between viewing the R groups as SMILES strings and viewing the R groups as 2D images. When the SMILES strings are displayed, the button text changes to View 2D Images. When the images are displayed, the button text changes to View SMILES.

Select Properties button

Select the properties that are shown in the table. Opens a Select Properties dialog box, in which you can select the properties to be displayed.

Sort button

Sort the rows in the table using multiple properties. Opens the Sort Multiple Columns dialog box, in which you can choose the properties to sort by from the Available columns list, and move them to the Sort columns in order list, where you can move the properties up and down to place them in the desired order. When you have selected the columns and set the order, you can choose the sort order and click Sort to sort the rows.

You can sort the rows by a single property by clicking in the column heading.

Table

Each table row contains information for one structure.

• The first table column is a row index.
• The second contains the structure name.
• The next few columns show the R groups at each attachment point. They are labeled Rn. Pausing the pointer over a cell displays an enlarged image of the R group.
• The following column shows the index of the core for the structure.
• The next few columns containing the index of the R-group families for each attachment position. An R-group family is a set of structures for which the R group varies at only one position. Each compound therefore only belongs to one such family at each position. The families are numbered in decreasing order of size. Sorting on one of these columns arranges the structures by family.
• These columns are followed by the structure properties.

R-group size slider and text box

This slider controls the size of the R-groups displayed in the table. The size (in pixels) is displayed in the text box, which you can edit directly to change the cell size, or use the arrow buttons or the slider.

Export Image button

Export a 2D image of the panel contents, in TIFF, JPEG, or PNG format. The image contains only the Cores table, with a label, and the visible portion of the table of structures and properties.

Export CSV button

Export the table as a CSV file with a header, with SMILES strings for the structures and the R groups. The SMILES string includes stereochemistry, and marks the attachment points with [Xe] and [Kr] (as the nominal capping group). If you show only the selected structures in the table, the CSV file contains the properties for only those structures.

Show selected structures option

Show only the structures in the selected table rows.

Show all structures option

Show all structures in the table, not just those in the selected rows.

Clear Selection button

Deselect all structures.