相关数据集
maykcaldas/chem_s2orc
本数据集包含了化学分子的相关信息，具体特征包括IUPAC名称、SMILES表示、描述和PID。数据集分为训练集，共有2278377个化学分子示例。数据集的总大小为3.27吉字节。
Hugging Face2025-04-09 更新110
all ECFP4 of ChEMBL25 and ZINC20 as JSON dicts
2 JSON dicts that list the connectivity features (key) ECFP4 (including the ECFP2) as detected by the GetMorganFingerprint function of the RDkit program. One files encompass all the 556,187 ECFP4 of t
DataCite Commons2025-06-01 更新40
Compound 528540: Hexadecane, 7-propyl
Chemical compound data from PubChem database. IUPAC Name: 7-propylhexadecane. Molecular Formula: C19H40. Molecular Weight: 268.5. This dataset contains comprehensive...
data.gov20
4-Bromo-5-nitro-1H-isoindole-1,3(2H)-dione
This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI desc
DataCite Commons2025-03-07 更新50
Compound 526962: ortho,ortho'-alpha-Hydroxydinitrodiphenylacetic acid, methyl ester
Chemical compound data from PubChem database. IUPAC Name: methyl 2-hydroxy-2,2-bis(2-nitrophenyl)acetate. Molecular Formula: C15H12N2O7. Molecular Weight: 332.26....
data.gov30
