AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
Genheden, Samuel;Bjerrum, Esben Jannik;Thakkar, Amol;Reymond, Jean-Louis;Chadimova, Veronika;Engkvist, Ola
Description
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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Metrics Over Time
Publication Details
Subfield
Materials Chemistry
Field
Materials Science
Domain
Physical Sciences
Confidence Score
35%
Source
Scholar Data Model
Keywords
30503 Organic Chemical SynthesisFOS: Chemical sciencesCheminformatics