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.
18 lines
579 B
Plaintext
18 lines
579 B
Plaintext
#!/usr/bin/env nextflow
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// params.input_tsv = '../sample/in-molecule/test_known_drugs.tsv' //metabolites.tsv'
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params.input_tsv = '../sample/in-molecule/metabolites-rev.tsv' //metabolites.tsv'
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params.input_zarr = '../data/protein_seq.zarr' //mane_all.zarr'
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// Include the buildFaissIndex workflow from main.nf
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include { METABOLITE_SCREEN } from './main.nf'
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workflow {
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input_tsv = file(params.input_tsv)
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input_zarr = file(params.input_zarr)
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// Call the combined workflow with both inputs
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protein_scores = METABOLITE_SCREEN(input_tsv, input_zarr)
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}
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