BASF-AI/PubChem-Raw
收藏Hugging Face2025-05-08 更新2025-07-05 收录
下载链接：
https://hf-mirror.com/datasets/BASF-AI/PubChem-Raw
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资源简介：
该数据集包含两个部分：compounds和descriptions。compounds部分提供了化合物的CID、标题、分子式、IUPAC名称、InChI、SMILES和同义词等信息。descriptions部分提供了化合物的详细描述、参考文献编号、来源名称、来源ID、参考文献描述和URL等信息。数据集划分为训练集，其中compounds部分有2087164个示例，大小为997202779字节；descriptions部分有408530个示例，大小为257707353字节。
The dataset consists of two parts: compounds and descriptions. The compounds part provides information such as CID, Title, MolecularFormula, IUPACName, InChI, SMILES, and Synonyms for compounds. The descriptions part includes detailed descriptions of compounds, ReferenceNumber, SourceName, SourceID, ReferenceDescription, and URL. The dataset is split into a training set, with the compounds part containing 2087164 examples and a size of 997202779 bytes, and the descriptions part containing 408530 examples and a size of 257707353 bytes.
提供机构：
BASF-AI
