Dataset_HTEData_Nitration of heteroarenes
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A high-throughput experimentation campaign of 9 x 96 reactions was performed on nitration of arenes and heteroarenes, screening activating agents and source of NO2, and generated dataset was used to train an predictive model. The 2 classification codes (FP and RDKit) utilized are attached.
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Zenodo创建时间：
2025-03-20
