maomlab/IUPAC_pKa
收藏Hugging Face2025-02-07 更新2025-04-26 收录
下载链接：
https://hf-mirror.com/datasets/maomlab/IUPAC_pKa
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资源简介：
IUPAC_pKa数据集包含了从三本IUPAC参考书中数字化得到的高置信度pKa值，以及化学标识符（SMILES和InChI）和关于酸性、温度、溶剂和测量方法的详细元数据。该数据集共有10,624个独特的分子，共计24,222条记录。
The IUPAC_pKa dataset contains high-confidence pKa values digitized from three IUPAC reference books, along with chemical identifiers (SMILES and InChI) and detailed metadata on acidity, temperature, solvent, and measurement methods. The dataset comprises 10,624 unique molecules, totaling 24,222 records.
提供机构：
maomlab
