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torchdrug

Build and troubleshoot TorchDrug 0.2.1 workflows for molecular graphs, property prediction, self-supervised pretraining, molecule generation, retrosynthesis, protein representation learning, and knowledge graph reasoning. Use when code imports torchdrug or needs its datasets, models, tasks, or Engine.
Category: chemistry-and-drug-discovery · License: Apache-2.0 license · Version: 1.2

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Install

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When to use it

Build and troubleshoot TorchDrug 0.2.1 workflows for molecular graphs, property prediction, self-supervised pretraining, molecule generation, retrosynthesis, protein representation learning, and knowledge graph reasoning. Use when code imports torchdrug or needs its datasets, models, tasks, or Engine.

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Full playbook

Read SKILL.md for the complete workflow, references and any scripts. The agent installer copies the full skill folder.