Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Postgres data type reaction has no equality operator #7425

Open
lounsbrough opened this issue May 8, 2024 · 0 comments
Open

Postgres data type reaction has no equality operator #7425

lounsbrough opened this issue May 8, 2024 · 0 comments
Labels

Comments

@lounsbrough
Copy link
Contributor

Describe the bug

When using the Postgres cartridge, if you try to compare two reaction values, you get an error:

SQL Error [42883]: ERROR: could not identify an equality operator for type reaction
SQL Error [42883]: ERROR: operator is only a shell: reaction = reaction

To Reproduce

Two examples to reproduce the issue:

SELECT reaction_from_smiles('CC>>CC')
UNION 
SELECT reaction_from_smiles('CC>>CC')
SELECT CASE WHEN reaction_from_smiles('CC>>CC') = reaction_from_smiles('CC>>CC') THEN 1 ELSE 0 END

Expected behavior

It would be helpful to be able to compare equality of two reactions. This would facilitate all kinds of queries in the database which are not currently possible.

Configuration (please complete the following information):

  • RDKit version: 2023.09.4
  • OS: Postgres 16.2
@lounsbrough lounsbrough added the bug label May 8, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

1 participant