pnnl/cactus
LLM Agent that leverages cheminformatics tools to provide informed responses.
CACTUS helps chemists and drug discovery researchers by providing intelligent assistance for chemistry-related tasks. You input chemical structures (currently as SMILES strings) and natural language questions, and it outputs informed answers by leveraging various cheminformatics tools. It's designed for scientists who need to quickly explore chemical properties and accelerate drug discovery workflows.
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Use this if you are a chemist or researcher who needs to rapidly query and understand the properties of chemical compounds using natural language.
Not ideal if you need to work with chemical identifiers other than SMILES directly, or if you require advanced 3D structure prediction and analysis, which are planned future features.
Stars
48
Forks
12
Language
Jupyter Notebook
License
BSD-2-Clause
Category
Last pushed
Jul 07, 2025
Commits (30d)
0
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