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!
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.
