deepchem

SKILL.md

DeepChem is a comprehensive Python library for applying machine learning to chemistry, materials science, and biology. Enable molecular property prediction, drug discovery, materials design, and biomolecule analysis through specialized neural networks, molecular featurization methods, and pretrained models.

DeepChem provides specialized loaders for various chemical data formats:

Critical: For drug discovery tasks, use ScaffoldSplitter to prevent data leakage from similar molecular structures appearing in both training and test sets.

分子机器学习工具包。属性预测（ADMET、毒性）、GNN（GCN、MPNN）、MoleculeNet 基准、预训练模型、特征化、用于药物发现 ML。 来源：microck/ordinary-claude-skills。

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