MoleculeContainsQ

MoleculeContainsQ[molecule,patt]

returns True if patt is a substructure of molecule, and False otherwise.

MoleculeContainsQ[patt]

represents an operator form of MoleculeContainsQ that can be applied to a molecule.

Details

Examples

Basic Examples  (2)

Test for the presence of carbon-sulfur bonds in a molecule:

The bond order can be specified or not:

Test if a molecule has rings:

Introduced in 2019
 (12.0)