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sirius-ms / sirius

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
GNU Affero General Public License v3.0
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[Feature request] Add canopus_npc export #49

Closed Adafede closed 2 years ago

Adafede commented 2 years ago

Hi guys,

Would be nice to have the 

from canopus import Canopus
C = Canopus(sirius="sirius_projectspace")
C.npcSummary().to_csv("npc_summary.csv")

from Kai's repo directly integrated into SIRIUS, maybe as an optional argument...

Hope this makes sense, thank you for all your work!

mfleisch commented 2 years ago

SIRIUS 5 will contain an exporter tool that provides a similar output:

sirius -i <my-project> export-predictions --npc -o <prediction.tsv>