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scientific-computingresearch
torchdrug
Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.
maintainer
davila7
更新於 1/20/2026
星標
17577
分支
1576
quick start
Installation and usage
Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.
安裝
$ install --globalskills.sh
使用
安裝後，您可以透過在終端機執行以下指令來使用此技能：
skills use torchdrug