AI-based Methods for Mass Spectrometry

Quickstart

Depending on your platform you may choose from these several options:

cd docker
docker compose up jupyter

Then open your browser and connect to the Jupyter service (watch the output of docker compose for the correct jupyter token).

Modify the script run_metacentrum.sh to your liking, ie. change the number of computation nodes or the size of memory, and execute:

qsub run_metacentrum.sh

After the submission of the job wait for an e-mail with an url where you can connect to the jupyter service.

Name		Name	Last commit message	Last commit date
Latest commit History 76 Commits
notebooks		notebooks
report		report
singularity		singularity
src/raims		src/raims
.gitignore		.gitignore
Dockerfile		Dockerfile
LICENSE		LICENSE
README.md		README.md
docker-compose.yml		docker-compose.yml
environment.yml		environment.yml
pyproject.toml		pyproject.toml
raims-submit-template.sh		raims-submit-template.sh
raims_job.py		raims_job.py
run.sh		run.sh
run_metacentrum.sh		run_metacentrum.sh
setup.cfg		setup.cfg