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

Downloaded from myExperiment website

Snapshot generated at 08:56:20 on Monday, 22 July 2024

Pack Details

Title Pack #2 - Isomer enumeration (isomer transformation algorithm)
Items 5
Created by Thomas Duigou
Created at 16:31:31 on Friday, 30 June 2017
Last updated at 10:21:41 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 (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 ).


Summary of Pack Items (5)


Downloaded Items (5)


Not Downloaded Items (0)

Packs within this pack (0)

None

External items (0)

None

Items that can be viewed, but not downloaded (0)

None

Items that cannot be viewed (0)

None