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

images/download/attachments/1806520/ex_sub_ch.png
substructure_nitro

images/download/attachments/1806520/ex_sub_f.png
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.
images/download/attachments/1806520/substructure_checker.jpg