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
Also installable via skills CLI
npx skills add foryourhealth111-pixel/Vibe-Skills/bundled/skills/torchdrug
Source
Path:
bundled/skills/torchdrug/SKILL.md(main)