ssmehta/magma repository overview

⁠MAGMa Dockerfile

This repository contains a Dockerfile of MAGMa⁠ for an automated build on Docker Hub⁠. MAGMa (MS Annotation bsed on in-silico Generated Metabolites) is a tool for the automatic chemical annotation of accurate multistage MSⁿ spectral data.

⁠Usage

To run a container in interactive mode

docker run -it ssmehta/magma

This will run a container with the most recent revision from the MAGMa GitHub repository based on the latest RDKit⁠ build. One additional version of the image containing commit 05f4798 of the MAGMa source based on RDKit Release_2016_03_1 is available and tagged as 05f4798:

docker run -it ssmehta/magma:05f4798

This specific build was used in Blaženović et al. (In Preparation) and is provided to allow for reproducibility of results.

It is possible to mount a host directory or attach data volume to the container's /data directory. The entrypoint script is set up to look for and automatically execute a script at /data/run.sh it if it exists.

⁠Building

Build with the usual

docker build -t magma .

and then run with

docker run -it magma