Thanks Greg.
I hit some strange problems with similarity search not working after an upgrade (SSS seemed OK). I never really got to the bottom of this as I managed to solve it by deleting the RDKit artifacts from the database and dropping and reinstalling the cartridge and after that all works fine.

On 05/12/17 07:18, Greg Landrum wrote:

On Fri, Dec 1, 2017 at 7:24 PM, Tim Dudgeon < <>> wrote:

    If upgrading PostgreSQL to a new version of the RDKit cartridge is
    any maintenance needed?

    Either rebuild the indexes or regenerate the fingerprints and
    rebuild the indexes?

It depend on the release. Usually you don't need to, but there are cases where it's required.
I normally try to capture this in the release notes.
For example, this was in the *important* section of the 2017.03.1 release notes:

    - The fix for bug #879 changes the definition of the layered
      This means that all database columns using layered fingerprints
    as well as
      all substructure search indices should be rebuilt.

Having said that, bug fixes that affect things like aromaticity perception could change some fingerprints and I don't always think to capture a specific note about changing fingerprints in these cases.

It's generally a good idea to go through the release notes before an upgrade in any case.

If the database isn't too big, regenerating fingerprints and indices isn't a terrible idea... just to be safe. :-)


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