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molenc_std.py: add --no-taut CLI option

Open UnixJunkie opened this issue 1 year ago • 1 comments

Do not std tautomers: rdkit is really too slow at this. Also, when there are just too many molecules, this is not feasible.

UnixJunkie avatar Apr 05 '24 04:04 UnixJunkie

maybe report perf. bug in rdkit: it is easy to get 1000 max tautomers reached

UnixJunkie avatar Apr 05 '24 09:04 UnixJunkie