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MOESM8 of Can human experts predict solubility better than computers?

Figshare2017-12-14 更新2026-04-29 收录

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https://figshare.com/articles/dataset/MOESM8_of_Can_human_experts_predict_solubility_better_than_computers_/5701339 数据链接链接失效反馈

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Additional file 8. The human expertsâ solubility predictions.

应用场景：

创建时间：

2017-12-14

化学信息学

物质结构分析

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 525225: Chloromethyl 8-chlorononanoate

化学信息学

化合物表征

Chemical compound data from PubChem database. IUPAC Name: chloromethyl 8-chlorononanoate. Molecular Formula: C10H18Cl2O2. Molecular Weight: 241.15. This dataset...

data.gov40

Compound 526962: ortho,ortho'-alpha-Hydroxydinitrodiphenylacetic acid, methyl ester

化学信息学

小分子化合物

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

e3fp-pubchemqc-prop

化学信息学

分子属性预测

3D-MolT5是一个用于分子文本建模的数据集，它利用了离散结构信息。数据集包含多个特征字段，如索引、任务类型、SMILES表示、指令、输出、分子指纹和SELFIES表示。数据集分为训练集、验证集和测试集，分别包含不同的示例数量。该数据集可用于分子属性的预测等任务。

Hugging Face2025-09-02 更新40

all ECFP4 of ChEMBL25 and ZINC20 as JSON dicts

化学信息学

分子指纹

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

MOESM8 of Can human experts predict solubility better than computers?

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