epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Bingo PostgreSQL Cartridge Substructure Match query not working with generic groups #2378

Closed Simone99 closed 1 month ago

Simone99 commented 1 month ago

Summary Using generic groups seems to be tricky to use for substructure match queries. In the majority of cases, I wasn't able to get a match out of simple molecules and query molecules with generic groups such as AEL.

Steps to Reproduce

  1. Install Bingo PostgreSQL cartridge in your database.
  2. Run "select bingo.matchsub('CC(=O)CC=C', ('CC(=O)C* |$;;;;AEL$|', '')::bingo.sub);" query in psql.

Expected behavior The result of the query above should be true.

Actual behavior The result of the query above is false.

Environment details:

Attachments Molecule I'm trying to match: Screenshot from 2024-09-14 11-42-29 Query molecule: Screenshot from 2024-09-14 11-42-36

Additional questions I was wondering if all generic groups are described in details alongside an example of sub match anywhere on the website. I took a look but I was not able to find what I was looking for.

AlexanderSavelyev commented 1 month ago

Hi @Simone99 . Unfortunately Indigo and Bingo does not support generic groups.

Simone99 commented 1 month ago

Thanks for the reply!