Hi,
When number of tautomers exceeds max_tautomers, we get a log warning. However, as a caller, I would like to report molecules where such warnings happened.
As far as I can see, the number of tautomers is not know before entering TautomerEnumerator.enumerate. This complicates the access to this information.
We somehow need to propagate this info to callers like TautomerCanonicalizer (as complexe return value? - but then, we are changing the API...)
Thanks and cheers,
christian
Hi,
When number of tautomers exceeds
max_tautomers, we get a log warning. However, as a caller, I would like to report molecules where such warnings happened.As far as I can see, the number of tautomers is not know before entering
TautomerEnumerator.enumerate. This complicates the access to this information.We somehow need to propagate this info to callers like
TautomerCanonicalizer(as complexe return value? - but then, we are changing the API...)Thanks and cheers,
christian