Different SMILES for same compound

User cbb759276f

10-03-2010 15:14:23

Marvin 5.2.6 generates 2 different SMILES strings for the same compound, depending on how the molecule is drawn:


CCC(=O)C(\C)=C(/CC)CC
CCC(=O)C(\C)=C(\CC)CC

 Is this an issue with SMILES or a problem with the way the SMILES generator is implemented in Marvin?


 


 

ChemAxon 25dcd765a3

10-03-2010 15:28:26

This was a bug in the 5.2 releases. Please update to 5.3 where the result is:


CCC(=O)C(C)=C(CC)CC


As one side of the double is symmetric the '\' '/' signs are superfluous.


Andras

User cbb759276f

10-03-2010 21:46:50

Thanks!