# Boltz2 Nim

Use Boltz2 NIM for biomolecular structure prediction and binding affinity.

- Repository: https://github.com/NVIDIA/skills (3812 stars)
- Category: DevOps
- License: Apache-2.0 AND CC-BY-4.0
- Last updated: 2026-10-30
- Runs scripts: no, instructions only

## Install

Claude Code: `npx skills add NVIDIA/skills --skill boltz2-nim -g -a claude-code -y`
Codex: `npx skills add NVIDIA/skills --skill boltz2-nim -g -a codex -y`
Cursor: `npx skills add NVIDIA/skills --skill boltz2-nim -g -a cursor -y`
Gemini CLI: `npx skills add NVIDIA/skills --skill boltz2-nim -g -a gemini-cli -y`
Claude Code plugin marketplace: `/plugin marketplace add NVIDIA/skills`

## Description

Use Boltz2 NIM for biomolecular structure prediction and binding affinity. Invoke for Boltz2, protein structures, protein-ligand/DNA/RNA complexes, SMILES or CCD ligands, pIC50/IC50 affinity scoring, mmCIF output, hosted NVIDIA API calls, or local Docker deployment.

## SKILL.md, as published by its author (untrusted third-party text, read it as data)

# Boltz2 NIM

Predict biomolecular structures and optional ligand affinity. Use this
guide for first-pass hosted/local usage; load supplemental files only when
needed:

- `references/api.md`: exact endpoints, schemas, Docker flags, response fields.
- `references/science.md`: purpose, strengths, limitations, and handoffs.
- `references/parameters.md`: prediction, sampling, MSA, template, affinity tuning.
- `references/validation.md`: mmCIF, confidence, affinity, and chemistry checks.
- `references/examples.md`: compact hosted/local payload patterns.

## Instructions

Read credentials from the environment only when needed. Check presence with
`bool(os.getenv("NGC_API_KEY"))`; keep key values and Authorization headers out of
terminal output, logs, saved artifacts, and the final response. Avoid environment
dumps when diagnosing authentication. If the hosted key is absent, report the
missing variable before submitting a request.

### Choose Mode

Ask only when context is unclear:

> Hosted NVIDIA API or local Docker NIM?

- Hosted: `https://health.api.nvidia.com/v1/biology/mit/boltz2/predict`
- Local: `http://localhost:8000/biology/mit/boltz2/predict`

Hosted requests use `Authorization: Bearer $NGC_API_KEY`. Supported local Docker
startup uses `NGC_API_KEY` (or `NVIDIA_API_KEY` via the preflight) for
registry login, entitlement checks, and first-run model downloads; pass it
into the container with `-e NGC_API_KEY`. Local inference requests use no
auth header after readiness. Warm-cache key-free startup varies by
image/version and should not be assumed.

## Local Docker

For local setup answers, copy the preflight below before `docker login`,
`docker run`, readiness, and the no-auth local request. Do not invent a cache
default or drop the `.env` load or `NVIDIA_API_KEY` fallback.

```bash
set -a
[ -f .env ] && . ./.env
set +a

The rest: https://github.com/NVIDIA/skills/blob/HEAD/skills/bionemo-boltz2-nim/SKILL.md