RetroPath2.0-Mods-isomer-transformation-queue

Created: 2017-10-12 13:23:02      Last updated: 2017-10-12 13:26:23

The workflow allows one to enumerate isomers of chemical structure(s) using the isomer transformation algorithm. It is a modified version of "RetroPath2.0-Mods-isomer-transformation". It illustrates how to introduce a FIFO data structure for the source set and use it for iteratively firing rules on small chunks of structures. See [1] for details.

 

How to use
See instructions embedded in the workflow.

Usage specifications
The workflow is compatible starting from version 3.4.1 of Knime Analytics Platform.

Licence
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/.

 

[1] M. Koch, T. Duigou, P. Carbonell, J.-L. Faulon, Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. bioRxiv, 2017.

 

Koch, T. Duigou, P. Carbonell & J.-L. Faulon, 22/06/2017

Please report bugs to thomas.duigou@inra.fr

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