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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meta.yml Normal file
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params:
- outdir:
type: file
description: path where output files will be deposited
required: true
- model_path:
type: file
description: path to pre-trained PocketMiner model checkpoint
default: /workspace/gvp/models/pocketminer
required: false
- debug:
type: boolean
description: save debug features (X, S, mask arrays)
default: false
required: false
input:
- pdb:
type: file
description: PDB file path for protein structure
- dynamics_optional:
type: file
description: optional MD trajectory or ensemble of conformers for enhanced cryptic pocket detection
required: false
output:
- predictions_npy:
type: file
description: NumPy binary file containing per-residue cryptic pocket scores
- predictions_txt:
type: file
description: human-readable text file with per-residue cryptic pocket scores (4 decimal places)
- summary:
type: file
description: JSON file containing overall cryptic pocket score, high/medium confidence residue counts, pocket clusters, and metadata
- features_debug:
type: file
description: (optional) protein features array for debugging
- sequence_debug:
type: file
description: (optional) sequence data array for debugging
- mask_debug:
type: file
description: (optional) masking array for debugging