9e75f44f1a
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.
25 lines
515 B
Plaintext
25 lines
515 B
Plaintext
#!/usr/bin/env nextflow
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process METABOLITE_SCREEN {
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memory '10 GB'
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container "harbor.cluster.omic.ai/omic/metabolite-screen:adaptive"
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// containerOptions "--rm --gpus all"
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// errorStrategy 'ignore'
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input:
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path input_tsv // TSV file with the smiles
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path input_zarr // ZARR DB holding all the protein vectors and their names
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output:
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path "*_result.tsv"
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script:
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"""
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set -e
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python /app/screen.py -i ${input_tsv} -z ${input_zarr}
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"""
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}
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