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/docker-compose.yml

@@ -0,0 +1,14 @@
+version: '3.8'
+
+services:
+  metabolite-screen:
+    build:
+      context: .
+      dockerfile: Dockerfile
+    image: harbor.cluster.omic.ai/omic/metabolite-screen:adaptive-1.1.1
+    command: bash
+    stdin_open: true
+    tty: true
+    volumes:
+      - /mnt/dreamdock-data/digital_trials/workdir/52/6cdef3797446aec540843481dae1ca:/workdir
+      - /mnt/dreamdock-data/digital_trials:/mnt/dreamdock-data/digital_trials