Hi.
I have been experimenting with rdkit and PG cartridge recently. Both are really cool. However I have a question related to similarity functions like this
"""create or replace function get_mfp2_neighbors(smiles text)
returns table(molregno integer, m mol, similarity double precision) as
$$
select molregno,m,tanimoto_sml(morganbv_fp(mol_from_smiles($1::cstring)),mfp2) as similarity
from rdk.fps join rdk.mols using (molregno)
where morganbv_fp(mol_from_smiles($1::cstring))%mfp2
-- order by morganbv_fp(mol_from_smiles($1::cstring))<%>mfp2;
$$ language sql stable ;
"""
Is it possible to modify the function so it doesn't recalculate morganbv_fp(mol_from_smiles($1::cstring))?
Or would it be possible that the function accept mol or even better - fingerprint? Or maybe ID of your "query fingerprint" in another table? I a plan to run large number of comparisons (tens of thousands) with several fingerprints, so I am looking for ways how to make it fastest possible.
I tried to fiddle with the function but my sql knowledge is really rudimental. I cannot figure out how PG function handles custom types. So I would appreciate your advice.
Jaan
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