CODEWITHSUNDEEP
pythonrdkitcheminformatics
B.Gees
B.Gees

Reputation: 1165

Chemical representation - SNL to SMILES

I would like to know whether is it possible to convert SYBYL Line Notation (SNL) into Smiles with Python?

Example for N-methyl-pyrrolidone:

SNL = 'N[1](CH2CH2CH2C@1=O)CH3'
SMI = 'CN1CCCC1=O'

I haven't found any solution with RDKit :(

Upvotes: 4

Views: 354

Answers (1)

rapelpy
rapelpy

Reputation: 1869

In RDKit it's in AllChem.

from rdkit.Chem import AllChem as Chem
Chem.MolToSmiles(Chem.MolFromSLN('N[1](CH2CH2CH2C@1=O)CH3'))
'CN1CCCC1=O'

Upvotes: 1

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