ComfyQSAR reproducibility dataset: QDB258 benchmark package

This record contains a QDB258 benchmark package prepared for use with ComfyQSAR. Included contents: - benchmark input files - standardized structures - descriptor matrices - preprocessing outputs - optimization outputs - selected descriptor sets - feature combination outputs - trained model files - external validation outputs - screening result files Package structure: - `data/` - `outputs/` - `docs/` - `scripts/` - `MANIFEST.csv` for file inventory Intended use: - benchmark testing of the ComfyQSAR workflow - inspection of intermediate results across pipeline stages - compact reproduction of the QDB258 example without rebuilding every output from scratch Excluded from this package: - exploratory backups - notebook checkpoints - local virtual environments - duplicate intermediate variants not needed for the retained benchmark package The software used to generate these outputs is archived separately as the ComfyQSAR software release.