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matchms: added filters and test and fixed linter warnings #402

Merged
merged 20 commits into from
Sep 27, 2023
Merged

matchms: added filters and test and fixed linter warnings #402

merged 20 commits into from
Sep 27, 2023

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zargham-ahmad
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@zargham-ahmad zargham-ahmad commented Sep 20, 2023 •
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This PR includes the following:

  • added require smiles, require inchi, and reduce to number of peaks filters
  • added test and test data
  • bump galaxy version
  • fixed linting
  • fixed CI

closes #397 closes #398

hechth
hechth reviewed Sep 20, 2023
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Please fix the linting error - otherwise looks good.

Does the planemo CI when running with planemo test --biocontainers pass all tests locally?

@hechth hechth changed the title matchms: added filters and test matchms: added filters and test and fixed linter warnings Sep 25, 2023
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Linting still fails. It's because some tools don't have tests. Apart from that, I don't see any other warning.

hechth
hechth approved these changes Sep 27, 2023
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hechth
hechth approved these changes Sep 27, 2023
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@hechth hechth merged commit fe7ef9d into RECETOX:master Sep 27, 2023
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@zargham-ahmad zargham-ahmad deleted the add-filters branch December 20, 2023 13:37
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@hechth hechth hechth approved these changes

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matchms: add reduce to top n peaks filter matchms: add require SMILES and require INCHI filters
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@zargham-ahmad @bgruening @hechth