Structure Checker : Substructure

  • Checker searches for SMARTS defined substructures. Substructure Checkers can be set individually.
  • Fixer: when the substructure is specified as reaction SMARTS or SMIRKS, the checker works as fixer as well.


Example :

Substructure Checker Warning: Fix
O=N=O>>[O-][N+]=O
Checker setting: SMARTS: O=N=O>>[O-][N+]=O substructure_nitro substructure_fixed


Note : You can rename "substructure checker" in Structure Checker GUI. Click on the name field of the configured checker and rename it by typing a new name. For example, you can name it as Nitro Checker.