RDKit supports range queries in SMARTS strings. They are not necessarily
supported by other cheminformatics toolkits such as OpenEye’s. So Wim’s
query below could be simplified by using [r{3-10}] to mean an atom in a
ring of size 3 to 10 atoms in size.
On Sun, 20 Aug 2023 at 18:38, Wim Dehaen
Hi,
i'm not sure if i understand the question perfectly, so apologies if the
below is behind the point. i think in general, for analysis like this it is
better to make use of rdkit's SSSR functionality and then use the ring
information in the way required for your purpose. this tends to be much
Hello,
I hope you are all doing well. I'm looking for a smart pattern that can
match rings of different sizes at the same time. The intention is to match
something like naphthalene and azulene with the same pattern. Is that
possible?
Best,
Eduardo
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