skills.homes logoskills.homescapability registry
home/categories/scientific-computing/lifangda-claude-plugins-cli-tool-skills-library-scientific-computing-cheminformatics-torchdrug-skill-md
cd ..
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.

檢視原始碼scientific-computing
lifangda
maintainer
lifangda
更新於 10/29/2025
星標
32
分支
9
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