SaganMC: A Molecular Complexity Dataset with Mass Spectra
Summary
SaganMC is a machine learning-ready dataset designed for molecular complexity prediction, spectral analysis, and chemical discovery. Molecular complexity metrics quantify how structurally intricate a molecule is, reflecting how difficult it is to construct or synthesize.
The dataset includes 406,446 molecules. A subset of 16,653 molecules includes experimental mass spectra. We provide standard… See the full description on the dataset page: https://huggingface.co/datasets/oxai4science/sagan-mc.
