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. Author manuscript; available in PMC: 2012 Jun 27.
Published in final edited form as: J Chem Inf Model. 2011 May 25;51(6):1296–1306. doi: 10.1021/ci2000665

Table 2.

List of atom types for the van der Waals interaction

Atom Type Description
C3 sp3 hybridized carbon
C2 sp2 hybridized carbon
Car aromatic carbon
N4 positively charged nitrogen
N3 sp3 hybridized nitrogen
N2 sp2 hybridized nitrogen
Npl3 trigonal planar nitrogen
O3 sp3 hybridized oxygen
O2 sp2 hybridized oxygen
S sulfur