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.

Citations (0)

Mentions (0)

Metrics

Dataset Index

0.1

FAIR Score

15%

Citations

0

Mentions

0

Metrics Over Time

Publication Details

DOI

Publisher

figshare

License

MIT License

Assigned Domain

Subfield

Materials Chemistry

Field

Materials Science

Domain

Physical Sciences

Confidence Score

35%

Source

Scholar Data Model

Keywords

30503 Organic Chemical SynthesisFOS: Chemical sciencesCheminformatics

Normalization Factors

FT

50.00

CTw

1.00

MTw

1.00