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recetox-msfinder workflow #28

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hechth opened this issue Dec 4, 2023 · 1 comment
Closed

recetox-msfinder workflow #28

hechth opened this issue Dec 4, 2023 · 1 comment

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@hechth
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hechth commented Dec 4, 2023

  • get SMILES and INChI
  • get adduct, precursor_mz and ionmode
  • remove coordination complexes
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hechth commented Feb 12, 2024

This was superceded by #29

@hechth hechth closed this as not planned Won't fix, can't repro, duplicate, stale Feb 12, 2024
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