chemaxon smiles extension

User f28a846261

20-04-2013 00:57:48

A BindingDB user is concerned about stereochemistry in ChemAxon extended SMILES representations, and I don't know the answer to his question.


I gather that both the standard SMILES part and the ChemAxon extension that follows can include stereochemical information.  In this case, can I be confident that the stereochemical information in both parts is the same? If not, which is more reliable?


Also, if I generate plain standard SMILES from ChemAxon, will it correctly handle the stereochemistry when the ChemAxon extension is absent?


Hope I have my facts right...


Thanks,
Mike

ChemAxon 25dcd765a3

22-04-2013 07:18:09

Yes you are right the standard SMILES part contains as much stereonformation as possible, but the extended part may contain additional ones. The marked stereoinfo should be the same. Anyway, it would be useful to get some examples if the user feels a problem somewhere, he may have found a bug.