Repair molecular-string translation for catalogue workflows
Repair molecular-string translation for catalogue workflows: a task in SWE-bench-Science (Harbor dataset). A molecular-screening workflow uses the supplied source package to translate SMILES strings into SELFIES and decode them back to concrete SMILES strings for later processing. Several…
The task
A molecular-screening workflow uses the supplied source package to translate SMILES strings into SELFIES and decode them back to concrete SMILES strings for later processing. Several chemically varied catalogue entries complete this workflow, but one library scaffold cannot be processed even though it follows the…
Part of OpenMOSS-Team/SWE-bench-Science.