tautomer.TautomerEnumerator() function

[mmagithub]

Hi, I am trying to enumerate tautomers using the tautomer.TautomerEnumerator() function. I am wondering if the returned list is sorted by scores so that the best-scoring tautomer in the list will have an index of zero, as it is not clear from the documentation, and if so, can I just limit to the most canonical tautomer by specifying the maximum tautomer parameter to 1

Thanks

[mcs07]

I'm afraid that won't work. Specifying max_tautomers will actually just stop the enumeration once that many have been enumerated, so there's no guarantee that the best scoring tautomer has been found. So the only way to be sure is to enumerate fully first, and then score every enumerated tautomer.

[mmagithub]

thanks. does molvs has a function to score and sort these enumerated tautomers in an easy way. I tried to look at the documentation but could not figure out if a function like this exist. thanks

[UnixJunkie]

Cf. MolVS/molvs/tautomer.py class TautomerCanonicalizer.canonicalize

[mmagithub]

Thanks. But my understanding is that the canonical tautomer is not essentially the most stable (or most energetically favorable). Other than canonicalization, is there is something else we can do to get the most energetically favorable tautomer, assuming standard conditions and neutral pH ?

[UnixJunkie]

Maybe score them using a force field like MMFF94 in rdkit?

[mmagithub]

Interesting, will try that. thanks for the suggestion.