diffdock skillA
diffdock is agent-read markdown (skill) from aipoch/open-science: Predict small-molecule binding poses with DiffDock-L (Corso et al. 2023/2024, github.com/gcorso/DiffDock) — blind diffusion docking that places a ligand into a protein pocket without a predefined search box and ranks the samples with a learned confidence model. Reach for this skill to dock a SMILES or SDF against a PDB, to generate ranked 3D poses for a small fragment library, or to get a starting pose for downstream rescoring. DiffDock predicts geometry, not affinity..
Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.
How to install
mdr add aipoch/open-science/diffdock@git:20260814.c9a70d8mdr add aipoch/open-science/diffdock@sha256:43a40762af778709Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.
[](https://markdownregistry.com/a/art_ye3uum47go4on2ru)
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Versions
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20260814.c9a70d8 latest | 2026-08-14 | c9a70d8 | 4,950 B | A | view · diff |
| git:20260714.a2a3282 | 2026-07-14 | a2a3282 | 4,476 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 (4950 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
aipoch/open-science · 3,699 stars · license Apache-2.0 · pushed 2026-09-06 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_ye3uum47go4on2ru GET https://markdownregistry.com/api/v1/resolve?ref=aipoch/open-science/diffdock GET https://markdownregistry.com/api/v1/blob/43a40762af778709ce1c8e1abd834543a8a89368bb3e2c758792473c206e7e17