[Rdkit-discuss] MolToSmiles

[Ling C. <lin...@gm...>]

Dear colleagues,

I got the attached sdf. When I did a MolToSmiles, it gives me the following.

>>> for m in Chem.SDMolSupplier("pdb_structures/1q6k_ligand.sdf"):
...   print (Chem.MolToSmiles(m))
...
[CH3:0][C:0]([CH3:0])([CH3:0])[O:0][C:0](=[O:0])[NH:0][CH:0]([CH:0]=[O:0])[CH:0]1[CH2:0][CH2:0][CH2:0][CH2:0][CH2:0]1

Just wonder why does it not give something like
O=C(OC(C)(C)C)NC(C=O)C1CCCCC1

Thank you for your insight.

Ling Chan