On Tue, May 29, 2018 at 8:42 AM, Haddadi Kiandokht <kiana.hadd...@epfl.ch>
wrote:
> Hello!
>
> There might be different smiles for a compound due to existence of
> tautomers. I need to convert canonical smiles of a compound to all possible
> smiles of its tautomers.
>
> I dig into tautomer.h library and tried to obtain all possible tautomer
> smiles of a compound but the algorithm just output one specific canonical
> smiles for each tautomers.
>
> For example this KEGG compound with the KEGG id of C00544 has two tautomer.
I don't think this molecule has two tautomers. If you count phenol /
ketones and ene-1,1-diol / carboxylic acids (neither of which I think
obabel supports as tautomers) than there are more than two, and if you
don't count them there is only one form.
> Therefore, it must have two different smiles. TautomerFunctor (a class of
> tautomer.h) converts all smiles to one specific smiles.
> I want to have all two distinct smiles structure so I can take into
> account all possible states of a molecule that can be happened.
>
I don't know how the exact interface works between the obtautomer binary
program and the TautomerFunctor function, but obtautomer without the -c
option is supposed to enumerate all tautomers. With the -c option it is
supposed to provide a single canonical tautomer, but it is known to be
buggy. Perhaps you can look at how obtautomer invokes the c functions to
see how that interface works.
Cheers,
Jeff
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