Torchdrug
k-dense-ai/scientific-agent-skillsTorchDrug helps scientists work with molecules and proteins using graph neural networks. It is built on PyTorch and makes it easy to predict molecular properties and plan chemical reactions. This tool is designed for drug discovery and protein modeling.
You can use TorchDrug to train custom models for tasks like toxicity screening or binding affinity prediction. It includes many datasets and model architectures ready to use. The skill works with SMILES strings and protein sequences.
For best results, combine TorchDrug with RDKit for cheminformatics and PyTorch Lightning for training. This skill is great for building custom GNN architectures in drug discovery projects.
Add Torchdrug skill to your workflow
Global
mkdir -p ~/.claude/skills/torchdrugProject
mkdir -p .claude/skills/torchdrugSource Repository
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