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Table 1 Subset of SMILES grammar rules (derived from [10])

From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

smiles

chain

1

chain

atom

2

chain

atom chain

3

chain

atom Nbranch chain

4

atom

C

5

atom

O

6

Nbranch

branch

7

branch

( chain_rparen

8

chain_rparen

chain rparen

9

rparen

)

10