Chemical representation - SNL to SMILES

Question

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 :(

It would be helpful if you could provide some examples. Not a lot of people are going to know what you mean by SNL/Smiles. Or maybe it's just me :P — sshashank124, May 20 '18 at 13:14
Could this help? Sorry I don't know too much about the domain itself: http://cirpy.readthedocs.io/en/latest/ — sshashank124, May 20 '18 at 13:21
I use this tool everyday … shame on me ! It seems to be fine ;) — B.Gees, May 20 '18 at 13:25

score 1 · Accepted Answer · answered May 20 '18 at 15:22

1

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'

answered May 20 '18 at 15:22

rapelpy

1 Answers1