README.md

Java based nmrML converter

See https://github.com/nmrML/nmrML/tree/master/tools/Parser_and_Converters/Java/converter for more information about this tool.

Docker Image

Installation

Requirements:

• a recent Linux OS that support Docker (see https://www.docker.com/)

1. Install Docker.
2. Build the Docker image

$ docker build -t nmrmlconv .

Usage

$ alias dockrun='docker run -i --rm'
$ dockrun nmrmlconv -l create -h
$ dockrun nmrmlconv -l proc -h

Example

$ alias dockrun='docker run -i --rm'
$ dockrun -v `pwd`/examples:/data nmrmlconv \
      -l create -b -z -t bruker -i /data/MMBBI_10M12-CE01-1a/1 -o /data/MMBBI_10M12-CE01-1a.nmrML

$ dockrun -v `pwd`/examples:/data nmrmlconv \
      -l proc -i /data/MMBBI_10M12-CE01-1a.nmrML -d /data/MMBBI_10M12-CE01-1a/1/pdata/1 -o /data/MMBBI_10M12-CE01-1a.nmrML