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README.md
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## Available Files
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## Dataset Structure
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## Available Files
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* **SaganMC-400k** (`sagan-mc-400k.csv`): The full dataset with 406,446 molecules, including structural and complexity features.
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* **SaganMC-Spectra-16k** (`sagan-mc-spectra-16k.csv`): A 16,653-molecule subset of the full dataset, with experimental mass spectra from NIST.
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## Dataset Structure
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