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README.md
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license: cc-by-4.0
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#
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This is the first variant of the GC-EI-MS synthetic dataset generated by NEIMS and RASSP models from 4.8 million structures downloaded from ZINC.
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The overlap with version 2 is approximately 8k structures (negligible), so it's usable as an extension to synth2. If you're choosing between synth1
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and synth2, see section Dataset choice.
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license: cc-by-4.0
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# Synthetic mass spectra dataset No. 1
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This is the first variant of the GC-EI-MS synthetic dataset generated by NEIMS and RASSP models from 4.8 million structures downloaded from ZINC.
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The overlap with version 2 is approximately 8k structures (negligible), so it's usable as an extension to synth2. If you're choosing between synth1
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and synth2, see section Dataset choice.
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