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cactus-cheminformatics-guide
PNNL cheminformatics LLM agent for molecular analysis
skills/domains/chemistry/cactus-cheminformatics-guide/SKILL.md
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# 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
```python
from cactus import ChemAgent
agent = ChemAgent(llm_provider="anthropic")
# Natural language chemistry queries