Maximizing information transfer across different structural scales is critical for effective molecular representation learning. Current molecular graph neural networks fail to fully capture the multi-

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Table 2 from Chemical Substructure Search in SQL

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化学信息学

These are queries reported in Table 2 of: Adel Golovin and Kim Henrick, Chemical Substructure Search in SQL, Journal of Chemical Information and Modeling 2009 49 (1), 22-27 https://d

NIAID Data Ecosystem10

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

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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....

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Compound 527056: 2,6,6-Trimethyl-1-(but-2-enoyl)-cyclohex-2-en-4-one

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Chemical compound data from PubChem database. IUPAC Name: 4-but-2-enoyl-3,5,5-trimethylcyclohex-2-en-1-one. Molecular Formula: C13H18O2. Molecular Weight: 206.28....

data.gov20