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.

nf_metabol_screen_adaptive/main.nf

@@ -0,0 +1,24 @@
+#!/usr/bin/env nextflow
+
+process METABOLITE_SCREEN {
+    
+    memory '10 GB'
+    
+    container "harbor.cluster.omic.ai/omic/metabolite-screen:adaptive"
+    // containerOptions "--rm --gpus all"
+
+    // errorStrategy 'ignore'
+    
+    input:
+    path input_tsv  // TSV file with the smiles
+    path input_zarr // ZARR DB holding all the protein vectors and their names
+    
+    output:
+    path "*_result.tsv"
+    
+    script:
+    """
+    set -e
+    python /app/screen.py -i ${input_tsv} -z ${input_zarr}
+    """
+}