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Added simulated_spectra_v1.msp #15

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merged 7 commits into from
Nov 7, 2023
Merged

Added simulated_spectra_v1.msp #15

merged 7 commits into from
Nov 7, 2023

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wverastegui
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Simulated spectra version_1 is missing one spectrum. It contains 368 spectra.
Linked issue: #5

@hechth hechth linked an issue Nov 7, 2023 that may be closed by this pull request
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Please make the outlined changes, otherwise looks good :)

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This file should be added to gitignore :)

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Done (204dc0c)

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This file should not be checked in as it is a compiled file :)

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Removed (1f489fb)

@hechth hechth merged commit 60d3241 into main Nov 7, 2023
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Finish running optimizations and predictions for unfinished compounds
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