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Harmonize GC and LC spectral library creation and interfacing with MetabRef #45

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kheal opened this issue Apr 24, 2024 · 1 comment
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@kheal
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kheal commented Apr 24, 2024

@smcolby has added corems.molecular_id.search.database_interfaces module to branch of lcmsrefactor (feature branch is metabrefapi.

Below is example code to work with GCMS workflow:

from corems.molecular_id.search.database_interfaces import MetabRefDatabaseInterface

# Initialize
metabref = MetabRefDatabaseInterface()

# Set token
# This isn't tied to the class, so as long as it's been set
# at some point and part of your environment, good to go.
metabref.set_token("metabref.token")

# Get some stuff
db = metabref.get_gcms_library(format='json')

The existing lipidomics workflow should access metabref using as much overlapping functionality as possible.

@kheal kheal self-assigned this Apr 24, 2024
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kheal commented Apr 26, 2024

@kheal kheal closed this as completed May 1, 2024
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