Configuration

All runtime configuration is via environment variables. Copy .env.example to .env and edit it, set variables directly in docker-compose.yml, export them in your shell, or supply them through whatever orchestration layer you're using.

Environment variables

Django

Variable	Default	Description
DJANGO_SECRET_KEY	(auto-generated in DEBUG mode; required when DEBUG=0)	Django's cryptographic signing key. The app refuses to start with DEBUG=0 if this is unset. Generate one with python -c "import secrets; print(secrets.token_urlsafe(50))".
DEBUG	0 (Python default) / 1 (in bundled docker-compose)	1 enables Django debug mode (verbose errors, auto-generated SECRET_KEY). The bundled docker-compose sets DEBUG=1 so the quick-start works out of the box; override via .env for production.
ALLOWED_HOSTS	localhost,127.0.0.1	Comma-separated list of hostnames Django will serve. Add your domain in production.

Celery / Redis

Variable	Default	Description
CELERY_BROKER_URL	redis://localhost:6379/0	Redis URL for the Celery broker
CELERY_RESULT_BACKEND	redis://localhost:6379/0	Redis URL for Celery task results
WORKER_CONCURRENCY	2	Number of parallel Celery worker processes — used by the Queue page to compute ETA. Must match --concurrency=N in the celery service's command in docker-compose.yml, otherwise the ETA will be systematically wrong.

In the bundled docker-compose.yml, both default to redis://redis:6379/0 (the in-network Redis service).

P2Rank

Variable	Default	Description
P2RANK_BIN	/opt/p2rank/prank	Absolute path to the P2Rank prank executable

In the Docker image P2Rank is installed at the default path. For local development, set this to wherever you installed P2Rank.

AutoDock Vina defaults

These set the docking parameter defaults used when the user doesn't override them via the upload form.

Variable	Default	Description
VINA_EXHAUSTIVENESS	8	Default search exhaustiveness
VINA_NUM_MODES	9	Maximum number of poses returned per pocket
VINA_BOX_PADDING	5.0	Padding (Å) added to the pocket bounding box
VINA_DEFAULT_BOX_SIZE	20.0	Fallback box edge length (Å) when pocket geometry can't be inferred

The docking box is computed as pocket_extent + 2 × VINA_BOX_PADDING along each axis, with a floor of VINA_DEFAULT_BOX_SIZE. Larger boxes search more space but slow Vina down disproportionately.

File-upload limits

Hard-coded in pocketdock/settings.py:

DATA_UPLOAD_MAX_MEMORY_SIZE = 50 * 1024 * 1024  # 50 MB
FILE_UPLOAD_MAX_MEMORY_SIZE = 50 * 1024 * 1024  # 50 MB

The upload form layers form-level validation on top:

• Protein: ≤ 50 MB
• Ligand: ≤ 10 MB

Raise these by editing settings.py and the validators in docking/forms.py — no env var.

Celery task time limit

CELERY_TASK_TIME_LIMIT = 3600  # 1 hour

A docking task that runs longer than this is killed. Crank it up if you're docking large flexible ligands at high exhaustiveness against big proteins. There's no env var override; edit settings.py directly.

Production hardening checklist

If you're deploying PocketDock to anything beyond your laptop, change the following:

• Set a real DJANGO_SECRET_KEY (e.g., python -c "import secrets; print(secrets.token_urlsafe(50))").
• Set DEBUG=0.
• Restrict ALLOWED_HOSTS to your actual hostnames.
• Put PocketDock behind a reverse proxy (nginx, Caddy, Traefik) with HTTPS.
• Decide on access control — the app has none built in. The reverse proxy is the natural place.
• Pin media/ to a persistent volume large enough for the job artifacts you expect (each job is a few MB to a few hundred MB).
• Pin db_data (SQLite) to a persistent volume, or migrate to Postgres for multi-worker deployments.

Switching to Postgres

Replace the DATABASES block in pocketdock/settings.py with the standard Django Postgres config and add psycopg2-binary to requirements.txt. The schema is small — the migration is straightforward (python manage.py migrate).