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matchms: Implement missing similarity metrics #42

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13 tasks done
hechth opened this issue Nov 16, 2020 · 3 comments
Closed
13 tasks done

matchms: Implement missing similarity metrics #42

hechth opened this issue Nov 16, 2020 · 3 comments
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enhancement New feature or request

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@hechth
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hechth commented Nov 16, 2020 •
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Description

Implement matchms wrapper which exposes basic functionality of computing match scores between two msp files.

Subtasks

Galaxy

  • Provide container/package to run as Galaxy tool
  • Write wrapper script which handles IO
  • Write tool script with tests
  • Write documentation
  • Implement choosing similarity metric
  • Add option to mark as symmetric

Features

Implement missing similarity metrics which require special handling

After the metadata match is implemented, this could also be used to provide a better implementation of the RI filtering by simply having it via the metadata match and then using a separate tool to combine scores.
@hechth hechth self-assigned this Nov 16, 2020
@martenson
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initial version has been implemented in #55

@martenson martenson changed the title Add wrapper for matchms Improve wrapper for matchms Feb 16, 2021
@hechth hechth mentioned this issue May 21, 2021
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@hechth hechth changed the title Improve wrapper for matchms matchms: Implement missing similarity metrics Jun 9, 2021
@xtrojak xtrojak self-assigned this Jan 21, 2022
@hechth
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hechth commented Mar 29, 2023

parentmass match is implemented with the metadata match

@hechth
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hechth commented Mar 29, 2023

This will be implemented with #321

@hechth hechth added the enhancement New feature or request label Feb 22, 2024
@hechth hechth closed this as completed Nov 5, 2024
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enhancement New feature or request
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Molecular Networking in Galaxy
Status: Done
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@martenson @hechth @xtrojak @maximskorik @ElliottJP