Hi Susan,
I haven't looked at the Sgroup or unsaturation flags yet (I will try to do
this later today), but a word on the aromaticity/kekulization.
One of the things which is going wrong here at the cartridge level is that
qmol_from_ctab() is sanitizing the molecules it reads in. This is not
Hi Susan,
that looks like a bug in the way the MDL query is parsed; I have filed it
here:
https://github.com/rdkit/rdkit/issues/4785
If you can afford doing some Python massaging to your CTAB queries and
converting them to SMARTS before submitting them to PostgreSQL when they
fail sanitization,
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