CACTUS Cheminformatics Agent Guide

Overview

CACTUS is a cheminformatics LLM agent developed at Pacific Northwest National Laboratory (PNNL) that provides AI-assisted molecular analysis, property prediction, and chemical reasoning. It wraps RDKit, molecular databases, and ML models behind a conversational interface, enabling researchers to query molecular properties, perform similarity searches, and run cheminformatics workflows using natural language.

Usage

from cactus import ChemAgent

agent = ChemAgent(llm_provider="anthropic")

# Natural language chemistry queries
result = agent.ask(
    "What is the molecular weight and LogP of aspirin? "
    "Is it drug-like by Lipinski's rules?"
)
print(result.answer)