RetroPath2.0-Mods-isomer-transformation-queue
(2)
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 useSee instructions embedded in the workflow.Usage specificationsThe workflow is compatible starting from version 3.4.1 of Kni...
Created: 2017-10-12
| Last updated: 2017-12-19
Credits:
Thomas Duigou
BioRetroSynth
Attributions:
RetroPath2.0 - a retrosynthesis workflow with tutorial and example data
RetroPath2.0-Mods-isomer-transformation
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