Hi Jörg:

Good suggestion on our addressing handling different tautomeric forms 
and protonated states.  It would also be nice in the future to integrate 
an isomer prediction service for the different forms.  Another 
interesting addition would be a metabolite prediction service.

But right now we are just trying to get some basic core functionality 
working with these early prototypes!

Barry

Am 16.02.2010 09:29, schrieb Jörg Kurt Wegner:
> Nina, thanks for the clarification.
>
>    
>> InChiKeys are available for most of the compounds, but not used as unique identifier.  Just to note, InChiKey is a hashed identifier and theoretically not unique , thus it was decided not to use it as a compound identifier withing OpenTox.  Links to ChemSpider, PubChemID , ChemIdPlus, IUCLID5 and other possible sources will be exposed in future releases.
>>      
> Agreed, and you could say this for many identifiers, which are often vendor specific assuming the vendor is capable of removing redundancy. Since InChiKeys allow at least a calculation from structures (watch the protonation and tautomerization state), I would strongly encourage a defined processing workflow (which might change over time).
>
> Finally, still, in theory, mapping hashed InChIKeys for "identical" structures is possible, whatever identical means. It is "just" a question of semantics and proper ontologies ;-)
> BTW, things brings up an interesting question, at which pH do you calculate TOX species? Are the calculations robust enough for different protomeric and tautomeric forms? If not, multiple input structures, aka "identical" InChIKeys, should get used.
>
> Cheers, Joerg
>
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