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Why InChI does not support keto-enol and 1,5 tautomerism by default?

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Hi All!

Does anyone know why keto-enol and 1,5 tautomerism is not set ON by default in InChI? Shouldn’t all tautomers be given the same InChI? Has anybody experienced problems when generating InChIs by using these options? Thanks!
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4 answers

2

markus.sitzmann [ Editor ]

The kete-enol and 1,5 tautomerism features were only finished after version 1 of InChI was released (if I remember correctly, they only became available with version 1.03, i.e. the latest release of InChI). And as far as I know, the InChI people regard “switching them on by default” would require a jump to version 2 of InChI (as too many things would be affected by this) … and so far everybody seems to be hesitant about this – I think that is all (maybe they also wait for more feedback until they make the big jump to version 2 or wait for other features to get ready). Since InChI handles this kind of tautomersim in ring systems already in many cases correctly  the pressure doesn’t seem to be too high.

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robert_kiss

Thanks Markus! Yes, applying these rules in standard InChI generation would definitely result in different InChIs for the same molecule than the one previously generated. Not good. On the other hand, at the moment there are tautomers with different InChIs, not good either, I think. Anyone heard anything about new InChI version/releases coming in near future? Not too many things are going on according to the InChI-Trust website. :( 

NN comments
tony27587
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There are definitely multiple activities going on with inChI at present and there will be an InChi meeting in Denver at the end of this month to discuss organometallics, Markush etc

robert_kiss
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Sounds very interesting, thanks!

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markus.sitzmann [ Editor ]

From the little I know, there have been quite a few things stemmed lately and quite a few people will meet in August … so things are going on :–)

NN comments
robert_kiss
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Thanks for the information Markus! I’m referring to your first reply in our latest blog post (blog.mcule.com), I hope that’s OK. Thanks!

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tamahenneberger60

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