4.3.1. R TABLES Menu
Display R Group Analyzer (Shift+R)
Opens a new graphical window allowing a more detailed analysis of the R table. Details are described in the relevant section.
Find Subsets Using R Groups...
Discovers interesting groups (subsets) of compounds by requiring that certain R positions have specific substituents. The details are mentioned in the section below.
Change R Group Numbering
Allows you to renumber the R groups on a scaffold. Clicking on this menu opens a subsequent dialog with the scaffold and various R groups. Clicking on the R-group labels in the desired order changes the R-group numbering. For example, if you would like the current R4 group to be labeled R1 instead, click on the R4 label first. If you would like R3 to become R2, click on R3 next, and so on. After you have clicked on each of the groups, the scaffold should have your desired labeling. Clicking Reset will restore the original labels in case you make a mistake.
Generate R Group Families
Organizes molecules in the R table into families, such that molecules in the same family have identical R groups at all positions except a single selected one. This provides a convenient way for you to see how changes at a single molecular site affect molecule properties. The result is to assign a numeric index to each molecule in the table as an indication of its family; these indices will appear in the [Family ]column, which will be sorted so that the largest families appear at the top.
Add R Group Attributes
Selecting this option adds a set of new attributes named R1_Label, R2_Label etc. The attribute values are the SMILES for the substituents found at the corresponding positions on the class scaffold. Linkage point atoms are indicated as nominal radicals with explicitly unfilled valences - e.g., [O]CC for R1-OCC - to show the point of attachment.
Explode Products
Provides an option to enumerate all or some of the combinatorial products that result from permuting the R group fragments at each substitution site. This process will lead to a list of molecules having the same common substructure as the class, but having novel combinations of R groups. A separate section on R-Table Explosion provides all the details.
Export Scaffold Image
The scaffold of the R table can be exported to an image file. Supported formats include BMP, JPG and PNG.