RetroPath2.0-Mods-isomer-transformation
Download WorkflowThe workflow allows one to enumerate isomers of chemical structure(s) using the isomer transformation algorithm. See [1] for details.
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See instructions embedded in the workflow.
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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
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