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Electronic descriptors, molecular structures, and SISSO workflow for anthraquinone mutagenicity analysis
chemistrycomputer-and-information-scienceelectronic-structurehealth-and-life-sciencesmedicinephysics
This dataset contains curated experimental mutagenicity classifications for 30 anthraquinones, standardized molecular structures in SDF format, computational results obtained from semiempirical electronic-structure calculations, and local electronic descriptors generated for the systematic analysis
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