Add WES pipeline configuration for pocketminer

- Add Nextflow pipeline (main.nf) with Harbor container image
- Add nextflow.config with k8s/k8s_gpu/standard profiles
- Add params.json for TRS/WES parameter discovery
- Add Dockerfile, entrypoint.py, meta.yml from original implementation
- Update paths to use /omic/eureka/Pocketminer/ convention
- Update .gitignore to allow params.json
This commit is contained in:
2026-03-23 13:27:40 +01:00
parent 6071e5ad1f
commit 42d4e6cb87
8 changed files with 606 additions and 0 deletions

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main.nf Normal file
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#!/usr/bin/env nextflow
nextflow.enable.dsl=2
// Parameters
params.pdb = '/omic/eureka/Pocketminer/1HSG.pdb'
params.outdir = '/omic/eureka/Pocketminer/output'
params.model_path = '/workspace/gvp/models/pocketminer'
params.debug = false
// Process definition
process POCKETMINER {
container 'harbor.cluster.omic.ai/omic/pocketminer:latest'
publishDir params.outdir, mode: 'copy'
stageInMode 'copy'
input:
path pdb_file
output:
path "*-preds.npy", emit: predictions_npy
path "*-predictions.txt", emit: predictions_txt
path "*-summary.json", emit: summary
path "*_X.npy", optional: true, emit: features_debug
path "*_S.npy", optional: true, emit: sequence_debug
path "*_mask.npy", optional: true, emit: mask_debug
script:
def pdb_basename = pdb_file.baseName
def debug_flag = params.debug ? '--debug' : ''
"""
python /workspace/entrypoint.py \\
--pdb ${pdb_file} \\
--output-folder . \\
--output-name ${pdb_basename} \\
--model-path ${params.model_path} \\
${debug_flag}
"""
}
// Workflow
workflow {
POCKETMINER(Channel.of(file(params.pdb)))
}