Dear user,
I am trying to perform a substructure search using smiles notation under
the ChEMBL database I have already loaded into my postgreSQL database. I
am here providing two sample molecules in smiles format as read by the
RDKit cartrigde into the database:
Molecule 1: CCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
Molecule 2: COc1ncc(-c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)cn1
Both molecules contains a triazole scaffold, and I am trying to select
both compounds among a whole database using the following smiles
genereated by RDKit for a triazole: ´c1c[nH]nn1´
My problem is that the search is only able to match molecule 1 but not
molecule 2. Which may be the problem? Since I am serching in a database
of compounds previously processed with the RDKit cartrigde, shouldnt the
subtructure match?
thanks in advance for the help
regards
Alfredo
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