- 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.
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.
To build the docker image yourself, use
docker build -t ibisba/retropath2 .
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
Different licenses apply to files added by different Docker layers:
- ibisba/RetroPath2-cwl Dockerfile: Apache License, version 2.0
- RetroPath2.0 (
/payload/workflowin the image): CC BY-NC-SA 4.0