[Rdkit-discuss] RDKit PostgreSQL extension: Unexpected behaviour of substruct()

[pgchem pgchem]

Hello all,
 
if every valid SMILES is also a valid SMARTS, why does:
 
select substruct('[2H]C1=CC([3H])=CC(=C1)C1=N[C@](C)([37Cl])CC1'::mol, 
'[2H]C1=CC([3H])=CC(=C1)C1=N[C@](C)([37Cl])CC1'::mol)

yield "True", but:
 
select substruct('[2H]C1=CC([3H])=CC(=C1)C1=N[C@](C)([37Cl])CC1'::mol, 
'[2H]C1=CC([3H])=CC(=C1)C1=N[C@](C)([37Cl])CC1'::qmol)
 
is "False"? The same is observed when using the @> operator.
 
RDKit 2024.03.3 built from source + PostgreSQL 16.3.
 
best regards
 
Ernst-Georg
 
 

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