Created: 2017-06-30 17:03:35      Last updated: 2017-12-19 15:38:02

The workflow allows one to search chemical structures in the chemical space optimizing biological activites. 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
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.

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