forum-diseases-chem-nextflow

The workflow was built from the manual construction notes of FORUM

pre-requisites

• docker
• conda
• bc

Configuration

``nextflow.config

• TESTDEV to false for a release production
• entrez

Notes Genouest

Conda env

. /local/env/envconda.sh
conda create -p ~/env-forum
conda create -p ~/env-forum openjdk

Nextflow env

cd forum-diseases-chem-nextflow
# -p bigmem 3 To RAM
srun --cpus-per-task=8 --mem=50G --pty bash
. /local/env/envconda.sh
conda activate ~/env-forum
alias ll='ls -ail'
curl -s https://get.nextflow.io | bash

Build FORUM

export TESTDEV="true"
./nextflow run forum.nf -resume

Computation

Genouest

script.sh

#!/bin/bash

. /local/env/envnextflow-22.10.4.sh
export NXF_EXECUTOR=slurm
export NXF_OPTS="-Xms500M -Xmx2G" 
nextflow run forum.nf --rdfoutdir /scratch/$USER/forum-data

sbatch script.sh

Dev

Running Subworkflow

Vocabularies

./nextflow run forum-vocabularies.nf -entry forum_vocabularies -bg

MeSH

./nextflow run forum-MeSH.nf -entry forum_mesh -bg

MetaNetX

./nextflow run forum-MetaNetX.nf -entry forum_MetaNetX -bg

PubChem min

./nextflow run forum-PubChem-min.nf -entry forum_PubChemMin -bg

PMID-CID

./nextflow run forum-PMID-CID.nf -entry forum_PMID_CID -bg

SBML Human

./nextflow run forum-SBML_Human.nf -entry forum_SBML_Human -bg

SBML Chemont

./nextflow run forum-chemont.nf -entry forum_Chemont -bg

History

27/09/2023

• 3d 17h 41m 56s nextflow run forum-PMID-CID.nf -entry forum_PMID_CID
• 14d 5h 58m 56s nextflow run forum-chemont.nf -entry forum_Chemont

25/04/2024

• 2d 17h 14m 4s nextflow run forum-PMID-CID.nf -entry forum_PMID_CID

TODO

• tweak forum_Chemont

Computation

test

# if the vocabularies workflow is not built.
./nextflow run forum-vocabularies.nf -entry forum_vocabularies
# and then...
./nextflow run forum-computation-test-virtuoso.nf -entry test_upload_vocab -c nextflow-test.config

Computation

docker command

docker logs forum_virtuoso_9980 -f

docker rm -f forum_virtuoso_9980

./nextflow run forum-computation-cid-mesh.nf -entry computation_cid_mesh
./nextflow run forum-computation-chebi-mesh.nf -entry computation_chebi_mesh