Hi All,
I don't know why I'm struggling so much with this, as it seems like it
should be pretty straight forward. I'm trying to add some additional
deprotection smirks to a data-cleaning python script and I'm not having
success with the new reactions actually transforming my reactants to
Hi Katrina,
I'm slightly unsure what "deprotection" you are trying to represent, but I
think there are a couple of problems with the rsmarts...
reaction_smarts = "[c;H1]([B;R0](O)[O;R0:1])>>[c;H1]"
This is looking for an aromatic carbon with one hydrogen AND connected to a
non-ring
Hi Katrina,
I must confess I haven't actually used rdDeprotect before (I have always
created reactions and called the RunReactants() method)...
I just tried your use case, and I think it is working as you would like (I
can't immediately see what is wrong in the original code you posted).
Here
Hi James,
Thanks for the quick reply!
You're quite right, I'm simply interested in the virtual reaction to remove
the boronates. Thank you for fixing my incorrect mapping. At some point, I
had had the aryl carbon properly specified, but I clearly lost my way with
it along my quest.
Sadly, the
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