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资源简介：
Moléculas para predecir propiedades<br>
应用场景：
创建时间：
2021-12-17
相关数据集
ChemFluor
We establish a machine learning-based method to predict emission/absorption wavelength and PLQY of organic fluorescent materials.A platform has been establised for experimenters to use, as well as use
DataCite Commons2025-04-01 更新280
GDBChEMBL sub set dictionnary of CNOFS molecules with SMILES and sillywalk score
The 3 786 315 neutral singlet molecules without any atomic charges (formal or real) composed of only H, C, N, O, F and S that belong to GDBChEMBL. Data only proposed for the reproducibility of th
Figshare2023-02-28 更新40
Encoding molecular structures in quantum machine learning
Dataset for quantum molecular structure encoding (QMSE), divided into three parts: Runs 1-4: Comparison between fingerprint and QMSE for variational quantum classifier (VQC) of alkane subdataset Run
Zenodo2025-07-28 更新20
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
