millitool
torchdrug/

torchdrug

PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom model development, protein property prediction, retrosynthesis. For pre-trained models and diverse featurizers use deepchem; for benchmark datasets use pytdc.

torchdrug
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---
name: torchdrug
description: PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom model development, protein property prediction, retrosynthesis. For pre-trained models and diverse featurizers use deepchem; for benchmark datasets use pytdc.
license: Apache-2.0 license
metadata:
    skill-author: K-Dense Inc.
---

# TorchDrug

## Overview

TorchDrug is a c
How to Use

Recommended: Install to project (local)

mkdir -p .claude/skills
curl -o .claude/skills/torchdrug.md \
  https://raw.githubusercontent.com/K-Dense-AI/claude-scientific-skills/main/scientific-skills/torchdrug/SKILL.md

Skill is scoped to this project only. Add .claude/skills/ to your .gitignoreif you don't want to commit it.

Alternative: Clone full repo

git clone https://github.com/K-Dense-AI/claude-scientific-skills

Then reference at scientific-skills/torchdrug/SKILL.md

Related Skills

deepchem
Molecular ML with diverse featurizers and pre-built datasets. Use for property prediction (ADMET, toxicity) with traditional ML or GNNs when you want extensive featurization options and MoleculeNet benchmarks. Best for quick experiments with pre-trained models, diverse molecular representations. For graph-first PyTorch workflows use torchdrug; for benchmark datasets use pytdc.
deepchemdeepchemml

by K-Dense-AI · claude-scientific-skills

torch-geometric
Graph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.
torch-geometrictorchgeometricnode

by K-Dense-AI · claude-scientific-skills