. Author manuscript; available in PMC: 2021 Dec 30.

Published in final edited form as: J Chem Inf Model. 2020 Sep 16;60(10):4702–4716. doi: 10.1021/acs.jcim.0c00360

Table 3.

Transforms Used by the Resonance Pair Rules

rule	endpoint (transforms)	system type
dehydrogenation	[#6h:1][#6D1H3,#6D2H2,#6D3H1,#7D2H1,#7D1H2,#8H:2] (“single2double”)	conjugated
	[#6h:1][#7D3:2] (“single2double”, “addPlus1”)
hydrogenation	[*:1]	conjugated
	[#6R:1][#6D1H3,#6D2H2,#6D3H1,#7D2H1,#7D1H2,#8H:2] (“single2double”)
	[#6D2H1:1] (“addO”)
quinone formation	[#6H0R:1]-[F,Cl,Br,I:2] (“replaceHalogenWithO”, “single2double”)	aromatic
	[#6H0R:1][#7D3:2] (“single2double”, “addPlus1”)
	[#6R:1][#7,#8:2][#6:3] (“dealk”, “single2double”)