boltz

Boltz

Overview

Drive the official boltz-api CLI directly for all Boltz workflows, following the three guardrails below and using the bundled persistence helper to keep results.

Mode → CLI resource:

Mode	<resource>	Extra flag
structure-and-binding (sab)	predictions:structure-and-binding	--model boltz-2.1
protein design	protein:design	—
protein screen	protein:library-screen	—
small-molecule design	small-molecule:design	—
small-molecule screen	small-molecule:library-screen	—
ADME	predictions:adme	--model adme-v1

Authentication

Preferred (Sandwalk agent): Set BOLTZ_API_KEY via Sandwalk Integrations (Boltz / Fastfold Cloud provider wiring). Sandwalk mirrors configured provider keys into the chat shell env for shell.run. Do not ask the user to paste the secret in chat.

Alternatives: local .env / export BOLTZ_API_KEY=..., or create a key in the Boltz console at https://api.boltz.bio/console (Fastfold Cloud provider page: https://cloud.fastfold.ai/integrations/providers?provider=boltz).

If BOLTZ_API_KEY is missing: stop after a failed boltz-api / printenv BOLTZ_API_KEY check; tell the user to configure Integrations (or export / .env) and retry. Do not hunt the filesystem for secrets.

Install

• If boltz-api is missing: curl -fsSL https://install.boltz.bio/boltz-api/install.sh | sh
• It installs to PATH, ~/.local/bin, or ~/.boltz/bin. Don't use pip install boltz-api.

Golden rules

1. Estimate, then confirm. Run estimate-cost first, show the user the cost, and only run a billable start/run after they explicitly approve. Estimates never bill. A design/screen run can be stopped early (stop) to cap spend; sab/adme are short and cannot be stopped. There is no pause/resume of compute.
2. Save results to a durable location — where depends on your runtime (pick one).
   • Local agent (sandwalk, Claude Code, Codex, Cursor, or any local machine): the filesystem is plain POSIX and persists across the session. Download straight into a project-relative output dir — use --root-dir "${OUTPUT_DIR:-./outputs}/boltz" (sandwalk sets OUTPUT_DIR; other agents fall back to ./outputs/boltz). No copy step; don't use persist.sh.
   • Hosted sandbox with an S3-backed /workspace: the CLI can't download into /workspace directly (not a full POSIX filesystem), and /tmp is ephemeral (wiped on eviction). Download to /tmp/boltz-runs/<slug>, then copy to /workspace with scripts/persist.sh.
   • If unsure: $OUTPUT_DIR set or a writable ./outputs ⇒ local agent; a /workspace mount ⇒ hosted sandbox.
3. Recover from the API, never re-submit. The job lives server-side. If the local run dir is gone, find the job with list (match idempotency_key) and re-download-results by id. Never re-run a billable submit just to fetch results.

CLI cheat-sheet

Pick <resource> from the table above; reuse one <slug> per experiment as both --idempotency-key and --name. Payloads are passed as files via @yaml://payload.yaml.

Set <root> per rule 2 — local agent: "${OUTPUT_DIR:-./outputs}/boltz"; hosted sandbox: /tmp/boltz-runs (then persist.sh).

# Estimate (never bills)
boltz-api <resource> estimate-cost --input @yaml://payload.yaml        # + --model for sab/adme

# Submit + wait + download (after the user approves)
boltz-api <resource> run --input @yaml://payload.yaml \
  --idempotency-key <slug> --name <slug> --root-dir <root>
# hosted sandbox only: scripts/persist.sh /tmp/boltz-runs/<slug>       # copy to /workspace

# Or submit async, then poll + download later
boltz-api <resource> start --input @yaml://payload.yaml --idempotency-key <slug>   # prints job id
boltz-api <resource> retrieve --id <id> --format json                 # status / progress
boltz-api download-results --id <id> --name <slug> --root-dir <root>
# hosted sandbox only: scripts/persist.sh /tmp/boltz-runs/<slug>

# Inspect / enumerate
boltz-api <resource> list --limit 20 --format jsonl                    # find jobs by idempotency_key
boltz-api <resource> list-results --id <id> --format jsonl            # per-item results (design/screen)
                                                                       #   page with --after-id / --max-items -1

# Lifecycle
boltz-api <resource> stop --id <id>                                    # design/screen only, caps spend
boltz-api <resource> delete-data --id <id>                            # permanent + irreversible — confirm first

Notes:

• run/download-results fetch the complete result set into <root>/<slug>/results/<result_id>/. To return top/first N, read that directory (each item has metadata.json), or use list-results.
• Recover after losing the local run dir: boltz-api <resource> list --limit 50 --format jsonl to find the id, then download-results --id <id> --name <slug> --root-dir <root> (and persist.sh only on a hosted sandbox).

Payloads

Per-mode payload shapes and small copy-paste examples are in references/examples.md. Pass them with @yaml://<file>. If unsure of a mode's schema, check the example first — the estimate step also catches a bad payload cheaply before any billing.

Resources

• references/api.md — mode↔resource mapping and raw HTTP endpoints.
• references/examples.md — payloads and prompt examples.
• references/results.md — run directory layout and persistence/recovery notes.