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

Created: 2017-06-30 16:29:21      Last updated: 2017-12-19 10:20:58
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Title: Pack #1 - Isomer enumeration (canonical augmentation algorithm)

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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.

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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    File: Isomer-augmentation-Data (Thomas Duigou)

    Added by Thomas Duigou ... more than 1 year ago (2017-06-30 17:58:54)


  • Internal item

    Workflow: RetroPath2.0-Mods-isomer-augmentation (Thomas Duigou)

    Added by Thomas Duigou ... more than 1 year ago (2017-06-30 17:58:35)


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