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This repository was archived by the owner on Nov 27, 2025. It is now read-only.
This repository was archived by the owner on Nov 27, 2025. It is now read-only.

Upgrade RDKit containers #126

@tdudgeon

Description

@tdudgeon

All of the containers that run RDKit are quite dated, some back to 2017. These should be updated to 2020_03 based releases.

The problem here is that for the dockerised environment the main PostgreSQL database is a RDKit cartridge image (v9.4?) and cannot be simply upgraded to a recent version (the latest cartridge container images are based on PostgreSQL 11). A data export and import is likely to be needed.

The components affecting include:

  • main postgres db (dockerised version)
  • chemcentral db (kubernetes version)
  • chem-services tomcat container
  • chemcentral search container

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