Hi Juuso,
Reading aromatic bonds from a mol file is problematic (the mol file spec is
clear that aromatic bond orders are only for use in queries), but ignoring
that for a moment...
There's an RDKit blog post on this very topic:
Dear RDKit users,
Interpreting the default sanitization order (in
http://www.rdkit.org/docs/RDKit_Book.html), I assume that
SetAromaticity must be preceded with Kekulization (otherwise, why to
Kekulize at all if atoms and bonds are to be marked as aromatic
anyway). However, I wonder if any of the
2 matches
Mail list logo
