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.
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
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 https://github.com/MolSSI/QCFractal/issues/742#issuecomment-1879833049
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_comandfix_orientationthe same way - as acolumn_propertywith a fixed value, rather than an actual stored columnChangelog description
Mark molecules coming from the server as already validated
Remove
fix_comandfix_orientationfrom the molecules table and make themcolumn_propertysStatus