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. Author manuscript; available in PMC: 2022 May 30.
Published in final edited form as: J Comput Chem. 2021 Mar 30;42(14):1006–1017. doi: 10.1002/jcc.26519

Table 3:

Classifying atoms in 5 categories (AC5).

Atom type Category number
Hydrogen 1
Oxygen and Nitrogen 2
Carbon with hybridization value < 3 3
Carbon with hybridization value = 3 4
Others 5