RetroPath2.0-Mods-isomer-transformation-queue

Created: 2017-10-12 13:23:02      Last updated: 2017-12-19 15:26:16

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: 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, 12/10/2017

 

[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

Information Preview

Medium

Information Run

Not available


Information Workflow Components

Not available

Information Workflow Type

KNIME

Information Uploader

Information License

All versions of this Workflow are licensed under:

Information Version 2 (latest) (of 2)

View version:

Information Tags (8)

Log in to add Tags

Information Shared with Groups (1)

Information Featured In Packs (1)

Log in to add to one of your Packs

Information Attributed By (0)

(Workflows/Files)

None

Information Favourited By (0)

No one

Information Statistics

 

Citations (0)

None


Version History

In chronological order:



Reviews Reviews (0)

No reviews yet

Be the first to review!



Comments Comments (0)

No comments yet

Log in to make a comment




Workflow Other workflows that use similar services (0)

There are no workflows in myExperiment that use similar services to this Workflow.