cactus-cheminformatics-guide

name	cactus-cheminformatics-guide
description	PNNL cheminformatics LLM agent for molecular analysis
metadata	{"openclaw":{"emoji":"🌵","category":"domains","subcategory":"chemistry","keywords":["CACTUS","cheminformatics","PNNL","molecular analysis","LLM chemistry","chemical agent"],"source":"https://github.com/pnnl/cactus"}}

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)
# Aspirin (CC(=O)Oc1ccccc1C(=O)O):
# MW: 180.16, LogP: 1.24
# Lipinski: PASS (MW<500, LogP<5, HBD=1≤5, HBA=4≤10)

# Molecular property calculation
props = agent.calculate_properties(
    smiles="CC(=O)Oc1ccccc1C(=O)O",
    properties=["mw", , , , , ],
)
(props)