R-group Decomposition in JChem for Excel

R-group decomposition is a special substructure search, which can be used to find a central structure (scaffold) and identify its ligands at certain attachment positions.

The query molecule consists of the scaffold and ligand attachment points represented by R-groups. These R-groups are simple R-group atoms without R-group definitions in most cases.

An R-group query is defined when the list of chemical functional groups for R-group nodes is defined, otherwise, it is undefined. For more information about the R-group decomposition search, see JChem Base User's Guide.

The button for R-group decomposition can be found on the ribbon, under the Chemistry group.

This section consists of the following subsections:

• R-group Decomposition-Select Query and Target Tab

• R-group Decomposition-Options Tab

• R-group Decomposition-Run Tab