Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade

2020-01-16 Thread dmaziuk via Rdkit-discuss
On 1/16/2020 10:20 AM, Greg Landrum wrote: It does look like Tim Dudgeon is creating docker images for the RDKit + cartridge: https://hub.docker.com/r/informaticsmatters/rdkit-cartridge-debian Have you looked at those? In a postgres-only container, changing from postgres 12 to 11 should be a

Re: [Rdkit-discuss] RD Kit Cartridge Postgresql upgrade

2020-01-16 Thread Greg Landrum
Hi Webster, I would assume that it's perfectly possible to update a database built with Postgres 11 to Postgres 12, but I think it's pretty unlikely that a version of the cartridge built for v11 would work with v12. Getting the cartridge installed on v12 at the moment is a bit tricky. Since there

Re: [Rdkit-discuss] Interactive plots in Jupyter notebooks (Chris Swain)

2020-01-16 Thread Chris Swain via Rdkit-discuss
Hi, Thanks for all the suggestions, both on and off list, it is clear that this is of considerable interest. Several people have asked me to post details. I’ve tried to summarise my findings, bear in mind this is a work in progress! (There is also a download link to the notebook and the datafil