Dataset · Hugging Face

oxai4science/sagan-mc

Name: sagan-mc
Creator: oxai4science
License: cc-by-4.0
Keywords: license:cc-by-4.0, size_categories:100K<n<1M, format:parquet, modality:tabular, modality:text, library:datasets, library:pandas, library:mlcroissant, library:polars, doi:10.57967/hf/5637, region:us, chemistry, biology, molecule, molecular-complexity

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.

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Author / organization	oxai4science
License (as declared)	cc-by-4.0
Downloads	124 (as reported by Hugging Face)
Likes	6
Created	22 May 2025
Last updated at source	27 May 2025

chemistrybiologymoleculemolecular-complexitymass-spectrometryastrobiologydrug-discovery

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