Snapshot of the Pack: Pack #1 - Isomer enumeration (canonical augmentation algorithm)

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Pack Details

Title Pack #1 - Isomer enumeration (canonical augmentation algorithm)
Items 2
Created by Thomas Duigou
Created at 16:29:21 on Friday, 30 June 2017
Last updated at 10:20:58 on Tuesday, 19 December 2017

Description

This pack provides part of the supporting material for:

Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9

The pack contains the (i) RetroPath2.0-Mods-isomer-augmentation worklfow as well as (ii) the associated data for the enumeration of isomers using the canonical augmentation algorithm (see the main text for details, section 2.1 "Isomer enumeration").


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