Skip to main content

Table 3 Occurrence of atom types in the training set

From: High-quality and universal empirical atomic charges for chemoinformatics applications

Denotation of atom type Element symbol Maximal bond order Number of atoms with this atom type in the training set Number of molecules containing this atom type in the training set
H1 H 1 57,119 4442
C1 C 1 15,220 3447
C2   2 38,097 4149
C3   3 345 266
N1 N 1 4151 2483
N2   2 3383 1879
N3   3 345 266
O1 O 1 5016 2525
O2   2 5793 3069
F1 F 1 938 395
P1 P 1 153 143
P2   2 251 213
S1 S 1 1034 770
S2   2 1391 1211
Cl1 Cl 1 1084 676
Br1 Br 1 336 261
I1 I 1 1734 1365
Total 136,390 4475