Pack: Pack #2 - Isomer enumeration (isomer transformation algorithm)

Created: 2017-06-30 16:31:31      Last updated: 2017-06-30 18:00:35
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Title: Pack #2 - Isomer enumeration (isomer transformation 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 (i) the RetroPath2.0-Mods-isomer-transformation worklfow, (ii) data for the enumeration of alkane isomers using the isomer transformation algorithm (see the main text for details, section 2.1 Isomer enumeration), (iii) data to be used for the enumeration of isomers of monomers as well as (iv) the QSAR-model-Tg-prediction workflow that build a QSAR model for the glass transition temperature Tg and apply this QSAR for predicting the Tg of enumerated isomers (section 2.2 Virtual screening in the chemical space).

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  • Internal item

    File: Alkane-Enumeration-Data (Thomas Duigou)

    Added by Thomas Duigou ... 28 days ago (2017-06-30 18:00:25)

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  • Internal item

    File: Monomers-Data (Thomas Duigou)

    Added by Thomas Duigou ... 28 days ago (2017-06-30 18:00:35)

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  • Internal item

    Workflow: QSAR-model-Tg-prediction (Thomas Duigou)

    Added by Thomas Duigou ... 28 days ago (2017-06-30 18:00:07)

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  • Internal item

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

    Added by Thomas Duigou ... 28 days ago (2017-06-30 17:59:56)

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