pythonrdkitcheminformatics

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 :(

Solution

  • 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'