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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
Actualizado 1/20/2026
Estrellas
17577
Forks
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.
Instalación
$ install --globalskills.sh
Uso
Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:
skills use torchdrug