User guide

R-Group analysis
An R-group analysis returns all molecules in the query database that include a template structure that you provide. For
example, assume you want to find all molecules that include toluene in its structure, such as p-cresol or o-xylene
(assuming your database includes these molecules). Simply draw toluene as your template and the analysis will
return all molecules that contain at least one toluene structure.
To illustrate, assume that you have a small database comprising of four molecules: o-, m-, and p-cresol, and bro-
mobenzene. Further assume you want to run an R-group analysis on this database to find all molecules that contain
toluene in its structure. You will find that the results include three main parts:
The list of molecules that contain the toluene template. In this example, the results include o-, m-, and p-cresol. Bro-
mobenzene is not included because it does not contain the template.
The toluene template with all variations of R-group attachments that were found in the database. In this example,
the attachments are represented by functional groups. These are the locations of the R-groups found in the analysis
results; the hydroxyl groups for o-, m-, and p-cresol.
The functional group found at each Rn position for each search result. For a given returned molecule, look across
its row to view the functional group at each R-group position. In this example, the search results consist of a
hydrogen and hydroxyl group for R1, R2, and R3.
Working with structures
ChemDraw/Excel lets you rename structures and use the clipboard to cut, copy, and paste structures.
Renaming structures
Excel recognizes certain characters as formulas. To prevent the system from interpreting a chemical structure name
as an Excel formula, you can rename the structure.
To rename a structure:
1. Select the structure.
2. Go to ChemOffice13>Molecule>Name. If multiple cells are selected, go to ChemOffice13>Molecule>Name
All Selected. The Name Molecule dialog box appears.
ChemBioDraw 13.0
Chapter 10: ChemDraw/Excel 163 of 401