[Debichem-devel] Bug#1077055: Bug#1077055: Bug#1077055: postgresql-16-rdkit: inchi support not included in rdkit build

[Andrius Merkys]

Hi David,

On 2024-09-24 17:09, David Lounsbrough wrote:
> I ran this inside my Docker container, it says the latest version of the 
> package is installed:
> 
> # apt-get -s install postgresql-16-rdkit
> Reading package lists... Done
> Building dependency tree... Done
> Reading state information... Done
> postgresql-16-rdkit is already the newest version (202303.3-3.pgdg120+1).
> 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded.

Thanks for the information. This package is provided not by Debian and 
is not built with InChI support. To have this Dockerfile serving rdkit 
with InChI support you most likely would have to ask it's providers.

I tried to run "SELECT mol_inchi('CC'::mol)" on Debian-provided 
postgresql server with postgresql-17-rdkit 202309.3-7, but it failed 
with the following message:

ERROR:  type "mol" does not exist
LINE 1: SELECT mol_inchi('CC'::mol)
                                ^

Which seems worse than you get. Not sure the rdkit postgresql cartridge 
is even loaded in my case.

Best wishes,
Andrius