Hi all,
I'm looking at scoring tautomers, and using the 'tautobase' dataset used by
Weider et al* at:
https://github.com/choderalab/neutromeratio/blob/master/data/b3lyp_tautobase_subset.txt
This dataset has pairs of tautomers with experimental logK values to
determine the preferred tautomer.
In
Thanks Joel,
That's really helpful. Armed with that information, I was able to dig
further into the source code and find some unit tests that do very similar
to what you have set up, but within a context manager. Hopefully the mail
client won't mangle the formatting.
Cheers,
Dave
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