Digital Trials pipeline configured for WES
Source-only snapshot of the cluster branch for WES execution. Large reference files (HPA/MANE/ensemble FASTA, model weights, ~597 MB) are omitted: they are baked into the container images at build time and mounted from the dreamdock-data PVC at runtime, and exceed the Gitea request size limit. Pipeline entry point is main.nf, which orchestrates the biotransformer, conplex and tissue modules as a single workflow. Ligand inputs are read from the eureka workspace; protein_zarr and chembl_db come from the dreamdock-data PVC.
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digital-trial/main_tissue.nf
Executable file
22
digital-trial/main_tissue.nf
Executable file
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nextflow.enable.dsl=2
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process TISSUE_DISTRIBUTION {
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container "${params.container_tissue}"
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containerOptions "${params.containerOptions}"
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publishDir "${params.outdir}/${params.project_name}/tissue_distribution", mode: 'copy'
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debug true
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input:
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path interaction
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output:
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path "*tissue_distribution.tsv", emit: tissue_dist
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script:
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"""
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. activate tissue
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python3 /home/omic/drug_tissue_distribution.py --file_name ${interaction}
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"""
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}
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