遇见数据集

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

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Figshare2020-06-11 更新2026-04-28 收录
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This is public data to be used with the aizynthfinder tool for retrosynthesis planning (https://github.com/MolecularAI/aizynthfinder)There are three files available:* full_uspto_03_05_19_rollout_policy.hdf5 - the Keras neural network model used as rollout policy* full_uspto_03_05_19_unique_templates.hdf5 - unique template codes that are used together with the policy to generate new precursors in the tree search* zinc_stock_17_04_20.hdf - stock file made from the ZINC database on 17:th of april 2020.

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2020-06-11
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