torchdrug
TorchDrug is a PyTorch-based machine learning platform for drug discovery. Use it for graph-based molecular representation learning, molecular property prediction (ADMET, activity), retrosynthesis prediction, drug-target interaction (DTI) modeling, and pretraining on large molecular datasets. Provides GNN layers (GraphConv, GAT, MPNN), pretrained models, and benchmark datasets in a unified PyTorch-compatible API.
Installation and usage
TorchDrug is a PyTorch-based machine learning platform for drug discovery. Use it for graph-based molecular representation learning, molecular property prediction (ADMET, activity), retrosynthesis prediction, drug-target interaction (DTI) modeling, and pretraining on large molecular datasets. Provides GNN layers (GraphConv, GAT, MPNN), pretrained models, and benchmark datasets in a unified PyTorch-compatible API.
Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:
skills use torchdrug