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Table 1 Output when parsing valid SMILES strings

From: chemf: A purely functional chemistry toolkit

CCO

[cH+]1cc1

[NH3+][C@H](C)C(=O)[O-]

LGraph:

LGraph:

LGraph:

0: CH3

0: CH(+1)

0: NH3(+1)

1: CH2

1: CH

1: CH(@)

2: OH

2: CH

2: CH3

  

3: C

0 - 1: -

0 - 1: :

4: O

1 - 2: -

0 - 2: :

5: O(-1)

 

1 - 2: :

 
  

0 - 1: -

  

1 - 2: -

  

1 - 3: -

  

3 - 4: =

  

3 - 5: -

  1. Molecular graphs are displayed as lists of atoms followed by lists of bonds. Each bond shows the indices of the connected atoms followed by the SMILES symbol representing the type of the bond.
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Journal of Cheminformatics

ISSN: 1758-2946

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