molssiai-hub/pubchem-10-15-2024-selfies

PubChem数据集是一个流行的化学信息资源，服务于广泛的用例。作为一个开放数据库，它允许用户存入科学数据并供他人使用。数据集主要包含小分子，但也包括大分子如核苷酸、碳水化合物、脂质、肽以及化学修饰的大分子。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、毒性数据等多种信息。在最新版本中，数据集增加了SELFIES字符串来表示分子结构。

The PubChem dataset is a popular chemical information resource serving a wide range of use cases. As an open database, it allows users to deposit scientific data and makes it available for others to use. The dataset mostly contains small molecules but also includes larger ones such as nucleotides, carbohydrates, lipids, peptides, and chemically-modified macromolecules. It collects information on chemical structures, identifiers, chemical and physical properties, biological activities, patents, health, safety, toxicity data, and more. The latest version of the dataset adds SELFIES strings to represent molecular structures.