Convert mol V3000 to smiles

User 7c177bab3b

15-07-2015 16:55:28

Hi


6.3.4


molconvert smiles v3000.mol


gives an error 


Some features of the molecule which simplest SMILES representation is: [#6]-[#6]-[#6@H](-[#6])-[#6@@H](-[#6])-[#8] cannot be converted to smiles.


Molecule  has not supported feature at atom 3: atom has defined stereo group type.


Converting to mol:V2 works fine. 


Neither V2000 mol nor SMILES support the enhanced stereochemistry so why the difference?


I don't want to go via cxsmiles, though I guess I could strip the annotations out to get the SMILES part.


Thanks


Stephen

ChemAxon 044c6721bc

16-07-2015 07:05:09

Hi,


Could you try it with a newer version? With 15.5.25. I can export the given structure to smiles.


Janos