I have a database which contains these three molecules.
N[C@H](Cc1ccc(B(O)O)cc1)C(=O)O
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O
NC(Cc1ccc(B(O)O)cc1)C(=O)O
It seems that the exact search does not respect the rdkit.do_chiral_sss
# select * from rdk.mols where m@=
mol_from_smiles('NC(Cc1ccc(B(O)O)cc1)C(=O)O');
structure_id | m
--------------+----------------------------
29303328 | NC(Cc1ccc(B(O)O)cc1)C(=O)O
(1 row)
With do_chiral_sss set to false I would expect that all three would be found!
Instead the @= will only find the those with matching stereochemistry.
The @> operator does return all three, but it also returns hits that contain
more than what I want.
Moreover the semantics of the operators seem arbitrary.
I think it would be better if chiral searching was done with an option to the
operator rather than a session variable, but at least chiral searching should
be consistent!
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