Not a bug but feature request: function to score a single tautomer

[jose-manuel]

Dear Matt,

I like your function canonicalize in the TautomerCanonicalizer class.

By reading the code, I noticed that you actually enumerate all tautomers, score each of them and finally return the one with the highest score only.

Would it be possible to add a function that simply gives a score to a given tautomer?

Do you think this could be used by the TautomerEnumerator, for instance to filter tautomers with bad scores on the fly?

Thanks!

Cheers,
Jose Manuel
Thanks,