OPSIN supports deuterated compounds using the prefix deuterio (alternatively deutero) as a substituent indicated replacement of hydrogen by deuterium e.g. (S)-1-deuterio-ethanol
[tritiated compounds can be done using tritio]
The IUPAC defines a far more general way of doing isotopic replacement which is supported by Marvin
e.g. (1S)-(1-²H₁)ethan-1-ol [On at least the version I have, Marvin can't read this back in which I expect is why you are asking ;-)]
Supporting this method is definitely in scope for OPSIN but it hasn't been a very high priority as its use seems to be relatively rare in practice
Yes, the Marvin-style output is what we have. Basically when generating names for e.g. patents, we use Chemaxon to generate the name, and then run it through OPSIN as a check. We do have some deuterated compounds, which Chemaxon outputs in the more general way you describe above.
We actually don't have the Chemaxon name-to-structure package - it was quite a lot more expensive than structure-to-name, and in our tests it didn't perform as well as OPSIN - even on their generated names! Additionally, I like the idea of using a different package as a more independent check on the name.
Thanks for the response - I can appreciate that this is probably not a common problem!
Hi Paul, I've just released a new version of OPSIN that adds supports for this. As well as the IUPAC style e.g. (1S)-(1-2H1)ethan-1-ol. The style used by CAS/ChemDraw generated names is supported e.g. (S)-ethan-1-d-1-ol.
Please let me know if you encounter any issues.
(...I've also just noticed that I've made a slight oversight of forgetting to add the conversion of the Unicode subscript characters to their ASCII equivalent e.g. ₁ -->1.... which I'll fix now but isn't in version 2.2.0)