Thank you everyone for the suggestions. For now I don't have immediate
plans to adopt the cartridge but it's good to know these things when the
time comes.
Best,
Ivan
On Mon, Jun 8, 2020 at 6:49 PM Finnerty, Jim via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> If you have a
If you have a billion molecule data source and would like to try an at-scale
test, I'd be willing to help out with provisioning the hardware, looking at the
efficiency of the plans, etc., using rdkit with Aurora PostgreSQL.
If I understand how the rdkit GIST index filtering mechanism works for
On 6/5/2020 4:45 AM, Greg Landrum wrote:
Having said that, the team behind ZINC used to use the RDKit cartridge with
PostgreSQL as the backend for ZINC. They had the database sharded
across multiple instances and managed to get the fingerprint indices to
work there. I don't remember the
Hi Ivan,
I have not pushed the cartridge towards storing billions of molecules. I
did a blog post looking at performance with 10 million rows (
http://rdkit.blogspot.com/2020/01/some-thoughts-on-performance-of-rdkit.html)
but, as I mentioned there, I probably wouldn't choose a relational database
Hi,
I've never tried the RDKit PostgreSQL cartridge but I'm curious about it.
In particular I wonder how far have people pushed it in terms of
database size. The documentation gives examples with several million rows;
has anyone tried it with a couple billion rows? How fast are substructure
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