729
Pack #1 - Isomer enumeration (canonical augmentation algorithm)
<p>This pack provides part of the supporting material for:</p><p>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</p><p>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").</p>
Thomas Duigou
2017-06-30 16:29:21 UTC
chemical
cheminformatics
chemoinformatics
isomer enumeration
knime
rdkit
retropath
by-nc-sa