cactus: LLM Agent that leverages cheminformatics tools to provide informed responses

by pnnl · Agent Tool · ★ 52

Last updated: · Indexed by AgentSkillsHub · Auto-synced every 8h

How to install cactus

pip install git+https://github.com/pnnl/cactus.git
git clone https://github.com/pnnl/cactus.git

Taken from the project's README on GitHub.

Security audit verdict: SAFE · quality 70/100

None of the 42 rules matched — no credential harvesting, no data exfiltration, no curl-pipe-shell installer. Scanned against 42 published rules built on the SlowMist agent-security taxonomy, refreshed every 8 hours.

The quality score combines nine heuristic checks of the repo and its README: completeness, clarity, specificity, examples, structure, agent readiness, step-by-step content, instruction quality and security notes. It rates how well the project explains itself to an agent, not the code.

cheminformaticschemistryfoundation-modelsllmllm-agentnlpscience

Quick Facts

Stars52
Forks12
LanguageJupyter Notebook
CategoryAgent Tool
LicenseBSD-2-Clause
Quality Score70/100
Open Issues3
Last Updated2026-04-07
Created2024-04-30
Est. Tokens~1721k

About cactus

CACTUS 🌵 | Chemistry Agent Connecting Tool Usage to Science Introduction CACTUS is an innovative tool-augmented language model designed to assist researchers and chemists in various chemistry-related tasks.

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How this security grade is produced

Grades come from a rule-based scan built on the SlowMist agent-security taxonomy: 42 published rules, covering credential harvesting, data exfiltration, curl | sh installers and more. It is a first-layer scan, not a manual audit — we say so rather than overstate it.

The scale of the problem is documented independently: Liu et al. (2026), in a study of 31,132 agent skills, report that 26.1% contain security vulnerabilities. Our own full-catalog census is published as a citable open dataset.

Sources & who's responsible:

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