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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