deepmodeling/Uni-Mol
Official Repository for the Uni-Mol Series Methods
This project helps chemists and drug discovery scientists predict molecular properties and how molecules interact with proteins. You input molecular structures or protein pocket data, and it outputs predictions for properties like quantum chemical behavior, binding poses, or optimized 3D conformations. It's designed for researchers and R&D professionals in pharmaceutical and materials science.
1,076 stars. No commits in the last 6 months.
Use this if you need to accurately predict molecular properties, generate optimal 3D molecular conformations, or model how drug candidates bind to target proteins.
Not ideal if you are looking for a general-purpose machine learning library without specific applications in chemistry or drug discovery.
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Python
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MIT
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Last pushed
May 29, 2025
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