alterlab-torchdrug
CommunityGraph-based drug discovery with TorchDrug.
Education & Research#drug-discovery#retrosynthesis#protein-modeling#graph-neural-networks#knowledge-graphs#torchdrug#molecular-property-prediction
AuthorAlterLab-IEU
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Enables end-to-end exploration and evaluation of TorchDrug-based graph neural networks for molecular property prediction, protein modeling, knowledge graph reasoning, and retrosynthesis.
Core Features & Use Cases
- Molecular property prediction and protein modeling with modular GNN architectures.
- Knowledge graph completion and biomedical reasoning with relational models.
- End-to-end generation and retrosynthesis workflows with scalable pipelines.
Quick Start
Train a GIN-based molecular property predictor on BBBP and evaluate AUROC on a scaffold-split test set.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: alterlab-torchdrug Download link: https://github.com/AlterLab-IEU/AlterLab-Academic-Skills/archive/main.zip#alterlab-torchdrug Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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