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

Description:

Data to be used with the RetroPath2.0-Mods-isomer-augmentation workflow:
- Source and Rules input.
- Pre-generated Results.

Description:

The workflow allows one to enumerate isomers using the isomer augmentation algorithm. See [1] for details.

How to use
See instructions embedded in the workflow.

Usage specifications
The workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.

Licence: CC BY-NC-SA
This work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/.
Koch M, Duigou T, Carbonell P & Faulon JL, 22/06/2017

[1] 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

Please report bugs to thomas.duigou@inra.fr