diffdock SKILL.md skillA
diffdock from marielynneblock/arcanum-artifex is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add marielynneblock/arcanum-artifex/diffdock@git:20260710.0115f49Pins git:20260710.0115f49 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- marielynneblock/arcanum-artifex
- Path
skills/scientific/diffdock/SKILL.md- Versions recorded
- 5
- Latest version
- git:20260710.0115f49, committed Jul 10, 2026
- First version recorded
- Apr 6, 2026
- Size
- 15,486 bytes
- Repository stars
- 4
- License
- none declared
Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
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: Molecular Docking with Diffusion Models ## Overview DiffDock is a diffusion-based deep learning tool for molecular docking that predicts 3D binding poses of small molecule ligands to protein targets. It represents the state-of-the-art in computational docking, crucial for structure-based drug discovery and chemical biology. **Core Capabilities:** - Predict ligand binding poses with high accuracy using deep learning - Support protein structures (PDB files) or sequences (via ESMFold) - Process single complexes or batch virtual screening campaigns - Generate confidence scores to assess prediction reliability - Handle diverse ligand inputs (SMILES, SDF, MOL2) **Key Distinction:** DiffDock predicts **binding poses** (3D structure) and **confidence** (prediction certainty), NOT binding affinity (ΔG, Kd). Always combine with scoring functions (GNINA, MM/GBSA) for affinity assessment. ## When to Use This Skill This skill should be used when: - "Dock this ligand to a protein" or "predict binding pose" - "Run molecular docking" or "perform protein-ligand docking" - "Virtual screening" or "screen compound library" …
Read the whole file at its exact version.
How to install
mdr add marielynneblock/arcanum-artifex/diffdock@sha256:fbe5acbf3738c03aThe line at the top of this page pins the label git:20260710.0115f49, 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_ibwozg3k5ykof6it)
4 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 5 versions of this file, between Apr 6, 2026 and Jul 10, 2026, about one every 24 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20260710.0115f49 latest | 2026-07-10 | 0115f49 | 15,486 B | A | view · diff |
| git:20260710.d1b3aa8 | 2026-07-10 | d1b3aa8 | 15,486 B | A | view · diff |
| git:20260710.ffb3400 | 2026-07-10 | ffb3400 | 15,486 B | A | view · diff |
| git:20260515.b861afb | 2026-05-15 | b861afb | 15,486 B | A | view · diff |
| git:20260406.05dff34 | 2026-04-06 | 05dff34 | 15,487 B | A | view |
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 (15486 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
marielynneblock/arcanum-artifex · 4 stars · license none declared · pushed 2026-09-19 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_ibwozg3k5ykof6it GET https://markdownregistry.com/api/v1/resolve?ref=marielynneblock/arcanum-artifex/diffdock GET https://markdownregistry.com/api/v1/blob/fbe5acbf3738c03a181d506dbaedd49638cc84207dd478e4bba5f1ab5f8d307d
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.
More from marielynneblock/arcanum-artifex
Every file in marielynneblock/arcanum-artifex