TorchDrug is a PyTorch-based machine learning toolkit designed for drug discovery, covering molecules, proteins, and biomedical knowledge graphs.

Does this skill support RDKit integration?

Yes, TorchDrug is fully compatible with RDKit for cheminformatics tasks and provides easy conversion between RDKit molecules and TorchDrug graph objects.

Can I use TorchDrug for protein structure prediction?

Yes, TorchDrug integrates with AlphaFold and ESM, providing models like GearNet for 3D protein structure modeling and property prediction.

What types of datasets are included in TorchDrug?

It includes over 40 curated datasets spanning molecular properties (BBBP, Tox21), protein function (GeneOntology), retrosynthesis (USPTO), and knowledge graphs (Hetionet).

Is TorchDrug suitable for de novo drug design?

Yes, it provides advanced models for molecular generation and property-guided optimization using reinforcement learning (GCPN) and graph autoregressive flows.

TorchDrug Machine Learning

Name: TorchDrug Machine Learning
Author: x-cmd

byx-cmd

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データサイエンスとML

Facilitates machine learning for drug discovery using a PyTorch-based toolkit for molecular property prediction, protein modeling, and retrosynthesis.

TorchDrug is a specialized PyTorch-powered machine learning library designed specifically for the drug discovery and molecular science domains. It enables AI agents and developers to build complex pipelines for graph-based molecular property prediction, 3D protein structure modeling, biomedical knowledge graph reasoning, and de novo molecular generation. With access to over 40 curated datasets and state-of-the-art architectures like GNNs, SchNet, and ESM, this skill streamlines the transition from raw SMILES or PDB data to actionable biological insights and chemical synthesis plans.

主な機能

01Automated workflows for molecular generation and retrosynthesis planning

02Access to 40+ curated datasets for drug discovery and biomedical tasks

038 GitHub stars

04Biomedical knowledge graph reasoning and link prediction models

05Comprehensive Graph Neural Network (GNN) suite for molecules and proteins

06Protein modeling with sequence (ESM) and structure (GearNet) capabilities

ユースケース

01Modeling protein functions and interactions from PDB structures or sequences

02Predicting ADMET properties and toxicity for drug candidate screening

03Designing novel molecular structures with specific binding affinities

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add x-cmd/skill torchdrug

For use in Claude.ai and ChatGPT

Download Skill