ComfyQSAR reproducibility dataset: JAK2 case study package

This record contains a JAK2 case-study package prepared for use with ComfyQSAR. Included contents: - curated positive and negative input sets- class-balanced modeling subset- source compound tables- protein structures used for docking- retained pipeline outputs from the ComfyQSAR workflow- screening outputs- TOP5 candidate files- docking analysis summaries Package structure: - `data/`- `protein_structures/`- `pipeline/`- `docking/`- `docs/`- `scripts/`- `MANIFEST.csv` for file inventory Intended use: - inspection of the JAK2 case-study workflow used with ComfyQSAR- verification of retained intermediate outputs- review of selected hits and downstream docking summaries Excluded from this package: - full screening-library bundles- legacy screening tests- repeated exploratory runs- backup outputs not needed for the retained case-study package The software used to generate these outputs is archived separately as the ComfyQSAR software release. Users who need full screening libraries should verify the redistribution status of upstream resources before reuse.