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Searching capabilities of MB3 #23

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uly55e5 opened this issue Jun 15, 2023 · 0 comments

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uly55e5 commented Jun 15, 2023

Chemical Metadata:

chemical name (wildcard search, spelling tolerant)
InChi-Key (substring)
freetext search (String fields)
mass range
compound class
formula (exact?,wildcard?)

Spectra:

spectrum simularity (ranked)
peak difference
SPLASH
precursor m/z, type
collission energy

Optional:

substructure search (RDKit, Postgres, SMARTs)
retention time (?)
InChi
SMILES
molecular weight

uly55e5 added the enhancement label

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