diffdock-nim SKILL.md skillA
diffdock-nim from nvidia/skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add nvidia/skills/diffdock-nim@git:20260929.65585a7Pins git:20260929.65585a7 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- nvidia/skills
- Path
skills/bionemo-diffdock-nim/SKILL.md- Versions recorded
- 1
- Latest version
- git:20260929.65585a7, committed Sep 29, 2026
- Size
- 4,280 bytes
- Repository stars
- 3,871
- License
- Apache-2.0
Run DiffDock molecular docking via NVIDIA NIM to predict small-molecule binding poses against protein targets. Use for DiffDock, molecular docking, ligand docking, blind docking, SMILES or SDF ligands, ranked poses, confidence scores, hosted NVIDIA API, or local Docker deployment.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# DiffDock NIM Predict protein-ligand binding poses with blind docking. Use this guide for first-pass hosted/local usage; load supplemental files only when needed: - `references/api.md`: exact hosted/local endpoints, schemas, Docker flags. - `references/science.md`: docking use cases, limits, and handoffs. - `references/parameters.md`: ligand formats, pose counts, diffusion controls. - `references/validation.md`: receptor, ligand, pose, and confidence checks. - `references/examples.md`: compact hosted/local and pose-saving patterns. ## Choose Mode Ask only when context is unclear: > Hosted NVIDIA API or local Docker NIM? - Hosted: `https://health.api.nvidia.com/v1/biology/mit/diffdock` - Local: `http://localhost:8000/molecular-docking/diffdock/generate` The hosted and local paths differ. Local has no `/v1/` prefix and uses the `/molecular-docking/` route. 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 …
Read the whole file at its exact version.
How to install
mdr add nvidia/skills/diffdock-nim@sha256:e095daf0c7d93946The line at the top of this page pins the label git:20260929.65585a7, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_dyp352gtjbnbe2hm)
3 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 1 version of this file, committed on Sep 29, 2026.
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (4280 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
nvidia/skills · 3,871 stars · license Apache-2.0 · pushed 2026-11-05 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_dyp352gtjbnbe2hm GET https://markdownregistry.com/api/v1/resolve?ref=nvidia/skills/diffdock-nim GET https://markdownregistry.com/api/v1/blob/e095daf0c7d939466e12812c1c40ae4e28ae8e4616f53ef2f3ea1df2f392e35d
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.