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 |