MarvinSketch allows you to specify R-groups within your molecule. An R-group is a variable representing a user-defined list of structures. These R-group definitions can be applied in R-group queries.
Using R-groups in a query structure can allow you to quickly search for a wide range of substructure hits using only a single query.
You can set or change the R-group label of a molecule node from the 'Atom' Pop-up menu or by typing the corresponding R-group label on the keyboard.
To define the set of structures that are represented by an R-group label,
- select the structures you wish to include
- select the corresponding label from the Periodic Table or use one of type the R-group label on the keyboard.
- Set additional Occurrence, RestH and If-then conditions for the query in the R-logic dialog available from the Edit/Attributes menu.