matchms_filtering: Added derive_precursor_mz_from_parent_mass filter

RECETOX / galaxytools

Set of Galaxy tool wrappers developed at RECETOX

MIT License

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matchms_filtering: Added derive_precursor_mz_from_parent_mass filter #475

Closed zargham-ahmad closed 9 months ago

zargham-ahmad commented 9 months ago

This PR includes the following:

Added derive_precursor_mz_from_parent_mass filter
Added test and testdata
bump galaxy version

_Note: I had to convert parentmass explicitly to float before applying the filter otherwise, matchms was giving the error.

closes #457

hechth commented 9 months ago

@zargham-ahmad the conversion to int can't be there as the mass can also be a non integer number. Does it work when converting to float? Otherwise we need to see in more detail what the problem is.

zargham-ahmad commented 9 months ago

@zargham-ahmad the conversion to int can't be there as the mass can also be a non integer number. Does it work when converting to float? Otherwise we need to see in more detail what the problem is.

yes, it seems to work with converting to float