A molecular-docking tool that predicts how a small molecule may fit into a protein, using protein structures in PDB format and molecules described by SMILES. It also provides confidence scores for predicted binding poses.

Use it to predict binding poses and confidence scores for virtual screening. It is not intended to predict binding strength.

It helps screen possible protein–molecule interactions during structure-based drug design without requiring an experimental structure for every pairing.

diffdock — Skill for Claude Code and Codex by drshailesh88

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.

Any agent

npx skills add drshailesh88/integrated_content_OS --skill diffdock

Clone the repo

git clone --depth 1 https://github.com/drshailesh88/integrated_content_OS

Made for: Claude Code, Codex.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

README.md

[![agentmods](https://agentmods.dev/badge/skills/drshailesh88/integrated_content_os/diffdock/github.svg)](https://agentmods.dev/skills/drshailesh88/integrated_content_os/diffdock)

Your own site

<a href="https://agentmods.dev/skills/drshailesh88/integrated_content_os/diffdock"><img src="https://agentmods.dev/badge/skills/drshailesh88/integrated_content_os/diffdock/github.svg" alt="Measured on agentmods" height="20"></a>

Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.

Your own site · 80×15

<a href="https://agentmods.dev/skills/drshailesh88/integrated_content_os/diffdock"><img src="https://agentmods.dev/badge/skills/drshailesh88/integrated_content_os/diffdock.svg" alt="Reviewed on agentmods" width="80" height="20"></a>

Per session 40 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.

When invoked 3,601 The whole file, excluding the scripts and references it only reads on demand.

Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.

Origin unknown 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.

Model	Per session	Once invoked
Fable 5.1	$0.00040	$0.03601
Opus 5.5	$0.00016	$0.01440
Sonnet 5.5	$0.00008	$0.00720
Haiku 4.5	$0.00004	$0.00360

Measured 2mo ago against content hash 0a256757c23f, method: parsed. Prices are Anthropic first-party input rates as of 2026-10-07, 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 2mo ago.

The scan reads SKILL.md. This mod also ships 3 executable files (scripts/analyze_results.py, scripts/prepare_batch_csv.py, scripts/setup_check.py), listed below but not scanned — reading those needs a real analyzer, not pattern matching.

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/scientific/diffdock/SKILL.md · 478 lines

The source is not reproduced here

No licence file

Read it on GitHub

Files

What ships with it

8 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.

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.

2mo ago First seen · 478 lines · 40 tokens per session scan A 0a256757c23f

Subscribe to this mod's changes

diffdock is a skill published in the GitHub repository drshailesh88/integrated_content_OS (6 stars, last pushed 4mo ago), with no licence file. It adds 40 tokens to every session and 3,601 once invoked, about $0.0002 per session on Opus 5.5. 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 2026-09-03.

Data and AI Scientific

diffdock next to 6 skills from other repositories
Mod	Type	Stars	Last push	Licence	Scan	Tokens	Works with
diffdockdrshailesh88/integrated_content_OS	Skill	6	4mo ago	none	A	40	Claude Code, Codex
arboretoK-Dense-AI/scientific-agent-skills	Skill	56k	4d ago	MIT	A	55	Claude Code, Codex
deepspot-mK-Dense-AI/scientific-agent-skills	Skill	56k	4d ago	MIT	A	70	Claude Code
torchdrugK-Dense-AI/scientific-agent-skills	Skill	56k	4d ago	MIT	A	64	Claude Code
pyhealthK-Dense-AI/scientific-agent-skills	Skill	56k	4d ago	MIT	A	84	Claude Code, Codex
nemo-mbridge-perf-expert-parallel-overlapNVIDIA/skills	Skill	3.9k	yesterday	Apache-2.0	A	56	Claude Code
ml-training-recipesOrchestra-Research/AI-Research-SKILLs	Skill	14k	27d ago	MIT	A	88	Claude Code