rdkit-cheminformatics

rdkit-cheminformatics is a skill for Claude Code, Codex from xjtulyc/awesome-rosetta-skills. It costs 47 tokens per session (7,258 once invoked), scanned A, original, no licence file.

A toolkit for working with chemical structures and molecular data in Python. It can read common chemical notations, compare molecules, find structural patterns, and display chemical-space relationships.

In plain words
What is it for?
Use it to parse SMILES or InChI strings, calculate Morgan fingerprints and Tanimoto similarity, find shared substructures, break molecules into scaffolds, and visualize chemical data.
Why use it?
It removes the need to build common molecule-processing operations from scratch. It also helps make structure-based searches and comparisons repeatable.

Skill for Claude CodeCodex

Which agent this was written for is unclear — body not stored (licence); the path alone says nothing.

Good fit Use it to parse SMILES or InChI strings, calculate Morgan fingerprints and Tanimoto similarity, find shared substructures, break molecules into scaffolds, and visualize chemical data.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/xjtulyc/awesome-rosetta-skills/rdkit-cheminformatics
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 xjtulyc/awesome-rosetta-skills --skill rdkit-cheminformatics
Clone the repo
git clone --depth 1 https://github.com/xjtulyc/awesome-rosetta-skills

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.

agentmods badge for rdkit-cheminformatics

README.md
[![agentmods](https://agentmods.dev/badge/skills/xjtulyc/awesome-rosetta-skills/rdkit-cheminformatics/github.svg)](https://agentmods.dev/skills/xjtulyc/awesome-rosetta-skills/rdkit-cheminformatics)
Your own site
<a href="https://agentmods.dev/skills/xjtulyc/awesome-rosetta-skills/rdkit-cheminformatics"><img src="https://agentmods.dev/badge/skills/xjtulyc/awesome-rosetta-skills/rdkit-cheminformatics/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.

agentmods 80×15 button for rdkit-cheminformatics

Your own site · 80×15
<a href="https://agentmods.dev/skills/xjtulyc/awesome-rosetta-skills/rdkit-cheminformatics"><img src="https://agentmods.dev/badge/skills/xjtulyc/awesome-rosetta-skills/rdkit-cheminformatics.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 47 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 7,258 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.

ModelPer sessionOnce invoked
Fable 5.1 $0.00047 $0.07258
Opus 5 $0.00023 $0.03629
Sonnet 5 $0.00009 $0.01452
Haiku 4.5 $0.00005 $0.00726

Measured 11d ago against content hash 2cee2572ae61, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-11, from the pricing page.

Security

Grade A, and why

rdkit-cheminformatics 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 11d 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/02-chemistry/rdkit-cheminformatics/SKILL.md · 843 lines

The source is not reproduced here

A licence we could not identify

The repository carries a LICENSE file, but it is custom or dual enough that GitHub cannot name it and neither can this catalogue. Unknown terms are not permission, so the body is not copied here. Read the licence at the source and decide for yourself.

Read it on GitHub

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. 11d ago First seen · 843 lines · 47 tokens per session scan A 2cee2572ae61

Subscribe to this mod's changes

rdkit-cheminformatics is a skill published in the GitHub repository xjtulyc/awesome-rosetta-skills (34 stars, last pushed 5mo ago), with no licence file. It adds 47 tokens to every session and 7,258 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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