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@kienerj, the tautomer hash removes stereo from any bonds which it considers to be part of a tautomeric region, and there's no option to turn this off.
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This seems to be solved in 2023.03 release but one has to explicitly use the new tautomer hash by using the argument
For above example the tautomer hash then is different: |
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I'm playing around with the new registration hash and not sure if I'm missing something or if this is a real issue.
Goal:
last point is relevant as standard inchi already works "good enough" mostly except for when no inchi can be created from a valid rdkit molecule.
However it seems that canonical SMILES is the only layer that takes double bond stereo into account and removing that layer then gives the same hash for different double bond stereo chemistry.
There is no possibility to make the hash tautomer insensitive but double-bond stereo sensitive or what am I missing?
Toy example:
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