<< Back
06/03/2013 04:24:23
I have recently mentioned the missing of hydrogen associated with nitrogen in five–ring of various molecules, when expressed in SMILES code. These errors are evident when the 2D molecule representation becoming from this code is in Kekule style rather in aromatic style. Anyway, because this error is recurrent, I will not mention new examples of molecules for which I will find it occurs. Thank you again for the help of ChemSpider. Best regards, Paul Laffort, PhD
19/03/2013 14:40:47
Thank you for your comments regarding the SMILES strings, the variety of different approaches to generating SMILES strings makes it difficult to identify the "best" SMILES string. However, we have identified that there are some errors in some of the SMILES currently in our records. We are in the process of integrating a different solution for SMILES generation, and hope to be able to recalculate the SMILES across all of our records in the near future.
Feedback Form