Hi Susan,
On Wed, Jul 20, 2022 at 4:32 PM Susan Leung wrote:
>
> I just noticed this because I found other toolkits have the exact opposite
> behaviour. I can see the point of view from both sides.
>
> With other toolkits, we can search for chirally pure molecules; however,
> in RDKit we cannot
Hi Greg,
Thanks very much for the link to the documentation and for the explanation
- yes I think it makes senseā¦
I just noticed this because I found other toolkits have the exact opposite
behaviour. I can see the point of view from both sides.
With other toolkits, we can search for chirally
Hi Susan,
The expected behavior for substructure search with enhanced stereo is
documented here:
https://www.rdkit.org/docs/RDKit_Book.html#enhanced-stereochemistry-and-substructure-search
A quick explanation of the logic, assuming a single stereocenter for
simplicity:
- OR contains either the @
Hi all,
I am trying to do substructure search, taking into account enhanced
stereochemistry using the postgres cartridge.
I am finding :
with an absolute query, it matches AND stereochemistry and OR
stereochemistry,
With an OR query it matches AND stereochemistry,
With an AND query it
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