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Table 4 Atom and bond primitives for encoding of ‘augmented atoms’ in SMARTS

From: PubChem atom environments

Feature SMARTS encoding Special case
Atom primitives
 Element # <atomic number>  
Bond primitives
 Single bond @ (!@) for ‘in ring’ (‘not in ring’)
 Double bond = @ (!@) for ‘in ring’ (‘not in ring’)
 Triple bond # @ (!@) for ‘in ring’ (‘not in ring’)
 Aromatic bond :  
  1. Encoding specific to the environment analysis performed in comparison to the results published by Adamson et al. [47].