diffdock

A workflow for DiffDock, a tool that predicts how a small molecule may fit into a protein. It covers preparing the structures, ranking possible fits, and checking the results.

In plain words
What is it for?
Use it to prepare proteins and ligands, predict protein–ligand poses, rank them, review contacts and 3D views, and compare predictions with known structures or other docking results.
Why use it?
It helps organize the assumptions, inputs, commands, and evidence needed for a docking analysis. It also keeps the result in perspective: a predicted fit is a hypothesis, not proof that a drug will bind.

Skill for Claude CodeCodex

Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

agentmods
npx agentmods add skills/companion-inc/feynman/diffdock
Any agent
npx skills add companion-inc/feynman --skill diffdock
Clone the repo
git clone --depth 1 https://github.com/companion-inc/feynman

Made for: Claude Code, Codex.

Per session 41 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 202 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. Scan, not verified.
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5 $0.00041 $0.00202
Opus 5 $0.00020 $0.00101
Sonnet 5 $0.00008 $0.00040
Haiku 4.5 $0.00004 $0.00020

Measured 3d ago against content hash e45cf04efc8c, method: parsed. Prices are Anthropic first-party input rates as of 2026-08-30, from the pricing page.

Security

Grade A, and why

diffdock scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 3d ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

skills/diffdock/SKILL.md · 19 lines

What it actually says

DiffDock

Use this skill for protein-ligand docking and pose review.

Workflow:

  1. Record protein source, chain selection, binding site context, ligand identity, protonation/tautomer assumptions, and known cofactors.
  2. Verify the available execution path and dependency stack before claiming a docking run is possible.
  3. Preserve input PDB/mmCIF, ligand SDF/SMILES, prepared structures, command, seed, package version, and logs.
  4. Save ranked poses, confidence scores, contact summaries, and 3D previews as Feynman artifacts.
  5. Compare poses against known ligands, active-site residues, experimental structures, or orthogonal docking where the conclusion matters.

Report docking as a ranked hypothesis, not binding proof.

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 3d ago First seen · 19 lines · 41 tokens per session scan A e45cf04efc8c

Subscribe to this mod's changes

diffdock is a skill published in the GitHub repository companion-inc/feynman (8,662 stars, last pushed 7d ago), licensed MIT. It adds 41 tokens to every session and 202 once invoked, about $0.0002 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

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