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

Created: 2017-06-30 16:29:21      Last updated: 2017-06-30 17:58:54
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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 M. Koch et. al., Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. bioRxiv, 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 ... 112 days ago (2017-06-30 17:58:54)

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  • Internal item

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

    Added by Thomas Duigou ... 112 days ago (2017-06-30 17:58:35)

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7 downloads

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Non-Information Resource URI: http://www.myexperiment.org/packs/729


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