Task tutorial

Find a substructure with a SMARTS pattern

Ask whether a molecule contains a chemical pattern, then inspect the matching atoms.

You will make

A local substructure match with the relevant atoms highlighted.

Steps

Open the interactive feature examples on the homepage.
Keep aspirin as the molecule and enter the carboxyl-pattern SMARTS.
Run the pattern search and inspect the highlighted structure.

C(=O)O

Expected result

The result reports a match and highlights the atoms matched by the pattern in the SVG.

If it does not work

SMARTS describes a pattern, not necessarily a whole molecule. Begin with a short pattern, and confirm that brackets and bond symbols describe the chemistry you intend.

Next action

Open the interactive SMARTS example