Hi RDKit team,
I'm doing some substructure counting using the RDKit cartridge in my
postgres db. The SQL function substruct_count(mol, mol, bool) only accepts
mol (strict molecule) as the second input, but what I would like to have is
a little fuzziness, meaning using the qmol (molecule with query features)
as the query substructure.
However, the current "substruct_count" function does not accept that
type. But the workaround I found is to create a SQL function
"substruct_count(mol, qmol, bool)" to pass the qmol to the low-level c
function "mol_substruct_count", which accepts qmol. Here is the create
script of this function:
CREATE OR REPLACE FUNCTION public.substruct_count(
mol,
qmol,
boolean DEFAULT true)
RETURNS integer
LANGUAGE 'c'
COST 1
IMMUTABLE STRICT PARALLEL UNSAFE
AS 'rdkit', 'mol_substruct_count'
;
But creating such C function wrapper is not permitted in our new AWS RDS
database. Can you add this overloading function "substruct_count(mol, qmol,
bool)" in the rdkit cartridge? It would be beneficial for anyone who wishes
to search a class of substructures rather than a single substructure using
the qmol type.
Please let me know if there is any question. Thank you!
Best,
Xinzhou Liu
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