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 <tdudgeon...@gmail.com
<mailto:tdudgeon...@gmail.com>> 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
fingerprint.
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. :-)
-greg
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