Is there an operator which allows me to count the number of occurrences of
a SMARTS pattern in a string in the database?
e.g. I would like to count the number of Br or Cl or F atoms in a molecule
and would like to do something like:
select * from molecule where count_smarts(rdkitmol::qmol, "[#9,#17,#35]")
Of course, I could do this in python -- but this functionality is a useful
addition to the sql cartridge.
(if not there already - but I could not find it in
Early Stage Researcher