molssiai-hub/pubchem-04-18-2025

PubChem数据集是一个开放的化学信息数据库，包含大量的小分子和大分子（如核苷酸、碳水化合物、脂类、肽和化学修饰的大分子）。数据集收集了化学结构、标识符、化学和物理性质、生物活性、专利、健康、安全、毒性数据等信息。这个数据集主要服务于药物发现和材料科学等应用。

The PubChem dataset is an open chemical information database that houses a large collection of small molecules and macromolecules, including nucleotides, carbohydrates, lipids, peptides, and chemically modified macromolecules. This dataset compiles comprehensive information such as chemical structures, identifiers, chemical and physical properties, bioactivity data, patent data, health data, safety data, and toxicity data, among other relevant contents. It is mainly utilized for applications in fields such as drug discovery and materials science.