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Molecules coming from the DB should be marked as validated#798

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bennybp merged 3 commits into
mainfrom
mol_validate
Jan 8, 2024
Merged

Molecules coming from the DB should be marked as validated#798
bennybp merged 3 commits into
mainfrom
mol_validate

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@bennybp bennybp commented Jan 6, 2024

Description

Molecules in the database are already validated, however this validation flag is not stored in the database (since it is always True). However, we need to set it again when converting from the MoleculeORM or else clients will need to re-validate them, which is a fairly expensive process.

See #742 (comment)

This PR also improves record handling in datasets slightly, by using the record-specific endpoints. This avoids a relatively expensive query, although tangible improvements will likely be small.

One more thing I tacked on - handle fix_com and fix_orientation the same way - as a column_property with a fixed value, rather than an actual stored column

Changelog description

Mark molecules coming from the server as already validated

Remove fix_com and fix_orientation from the molecules table and make them column_propertys

Status

  • Code base linted
  • Ready to go

@bennybp bennybp mentioned this pull request Jan 6, 2024
@bennybp bennybp merged commit 9754250 into main Jan 8, 2024
@bennybp bennybp deleted the mol_validate branch January 8, 2024 15:23
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