Heavy data and reference outputs of the green metrics analysis against docking score constraint
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资源简介：
The first file green_vs_docking_data.zip contains all data needed to reproduce the results of green metrics vs docking analysis presented in the paper. More particularly it contains the SATURN outputs oracle_history.csv and their corresponding retrosynthetic path analyzed in the smiles_rxn_tracker.json for each seeds and constrained experiment.The second file green_vs_docking_outputs.zip contains all outputs that should be generated after a run using the above data.
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Zenodo创建时间：
2026-10-26
