ivanovaml/CHOP_inhibitors_SMILES_1H_NMR_spectrosopy_concise

The CHOP_inhibitors_SMILES_1H_NMR_spectrosopy_concise dataset is a part of the study "Predicting Nanoparticle Effects on Small Biomolecule Functionalities Using the Capability of Scikit-learn and PyTorch: A Case Study on Inhibitors of the DNA Damage-Inducible Transcript 3 (CHOP)" https://doi.org/10.48550/arXiv.2504.09537 Dataset content: The Dataset has 20,309 rows of samples, 12 columns of features. Each feature corresponds to a range of the 1H NMR spectroscopy chemical shifts scale. Natural… See the full description on the dataset page: https://huggingface.co/datasets/ivanovaml/CHOP_inhibitors_SMILES_1H_NMR_spectrosopy_concise.