Re: [Rdkit-devel] molecular representation underlying the postgresql cartridge for rdkit

[Peter S. <pet...@di...>]

On 2 Dec 2019, at 13:17, Greg Landrum <gre...@gm...<mailto:gre...@gm...>> wrote:

Hi Peter,

On Mon, Dec 2, 2019 at 10:11 AM Peter Schmidtke <pet...@di...<mailto:pet...@di...>> wrote:

I have a question regarding the underlying molecular representation used in the rdkit cartridge for postgresql.
I didn't dig yet too much into the underlying source code of the cartridge. Is it a normal rdkit like molecule used to store molecules?

Yes, the internal representation is currently the usual RDKit serialized molecule.
Ok that’s fine then.

What I want to make sure especially that it's not stored as smiles string!

Not currently. Why are you concerned about this?
Just I saw smiles printed in pgAdmin’s table representation … would like to avoid issues with stereo handling especially

Peter


-greg