DeepGraphLearning/torchdrug
A powerful and flexible machine learning platform for drug discovery
This project helps medicinal chemists and computational chemists evaluate potential drug candidates more efficiently. You provide structural information about molecules, and it outputs predictions about their properties and how they might interact biologically. This tool is designed for drug discovery scientists and researchers looking to accelerate their computational workflows.
1,570 stars. No commits in the last 6 months.
Use this if you need to rapidly prototype machine learning models for drug discovery tasks, especially when working with molecular graph data.
Not ideal if you are an experimental chemist solely focused on lab work with no interest in computational modeling or data analysis.
Stars
1,570
Forks
218
Language
Python
License
Apache-2.0
Category
Last pushed
Aug 12, 2024
Commits (30d)
0
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