RetroPath2-cwl -- RetroPath2.0 IBISBA Node

• Docker image: ibisba/retropath2
• Base images: ibisba/knime-workflow-base
• Source: Dockerfile, RetroPath2.0

RetroPath2.0 builds a reaction network from a set of source compounds to a set of sink compounds.

Quick start

If you have cwl-runner installed, you can run RetroPath2.0 on the carotene example:

cwl-runner --no-match-user workflows/rp2-to-rp2path-job.yaml

The easiest way to get started with your own computations is to use rp2-to-rp2path-job.yaml as a template for your own jobs.

Contributing

To build the docker image yourself, use

docker build -t ibisba/retropath2 .

How to cite RetroPath2.0?

Delépine B, Duigou T, Carbonell P, Faulon JL. RetroPath2.0: A retrosynthesis workflow for metabolic engineers. Metabolic Engineering, 45: 158-170, 2018. DOI: https://doi.org/10.1016/j.ymben.2017.12.002

License

Different licenses apply to files added by different Docker layers:

• ibisba/RetroPath2-cwl Dockerfile: Apache License, version 2.0
• RetroPath2.0 (/payload/workflow in the image): CC BY-NC-SA 4.0