wenlu-lab/cMolGPT
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
This project helps drug discovery scientists and medicinal chemists accelerate the design of new drug molecules. It takes a description of desired molecular properties (like a target protein it should bind to) and generates novel molecular structures that are predicted to meet those specific criteria. This allows researchers to explore new chemical spaces more efficiently, moving beyond existing molecule libraries.
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Use this if you need to generate new molecular structures that are specifically designed to interact with a particular biological target or exhibit certain properties, rather than just random molecules.
Not ideal if you are looking for a tool to analyze existing molecular data or predict properties of already known molecules without generating new ones.
Stars
20
Forks
8
Language
Python
License
GPL-3.0
Category
Last pushed
Aug 20, 2025
Commits (30d)
0
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