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isolib: added option to export to tabular #599

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merged 8 commits into from
Nov 1, 2024

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@hechth hechth commented Oct 24, 2024

Since this tool is quite generic, it made sense to extend it to tabular files so that we can use it for target screening with the new tool. This tabular version outputs also the isotopic composition and places each peak on an individual row for each compound + adduct combination, so each row contains one isotopic peak and the information regarding which isotopes are present in this peak.

@hechth hechth changed the title added tabular version of the tool isolib: added option to export to tabular Oct 25, 2024
@hechth hechth merged commit e21ab1b into RECETOX:master Nov 1, 2024
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