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Updated matchms to 0.27.0 #558

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Jul 15, 2024
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2 changes: 1 addition & 1 deletion tools/matchms/macros.xml
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
<macros>
<token name="@TOOL_VERSION@">0.25.0</token>
<token name="@TOOL_VERSION@">0.27.0</token>

<xml name="creator">
<creator>
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4 changes: 2 additions & 2 deletions tools/matchms/matchms_filtering.xml
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
<tool id="matchms_filtering" name="matchms filtering" version="@TOOL_VERSION@+galaxy1" profile="21.09">
<tool id="matchms_filtering" name="matchms filtering" version="@TOOL_VERSION@+galaxy0" profile="21.09">
<description>filter and normalize mass spectrometry data</description>

<macros>
Expand Down Expand Up @@ -64,7 +64,7 @@
<inputs>
<param label="Spectra file" name="spectra" type="data" format="msp,mgf" help="Mass spectra file to be filtered." />
<param name="normalise_intensities_is_true" label="Normalize intensities" type="boolean" truevalue="TRUE" falsevalue="FALSE" checked="false"
help="Normalize intensities of peaks (and losses) to unit height."/>
help="Normalize intensities of peaks to unit height."/>
<param name="default_filters_is_true" label="Apply default filters" type="boolean" truevalue="TRUE" falsevalue="FALSE" checked="false"
help="Collection of filters that are considered default and that do no require any (factory) arguments."/>
<param name="clean_metadata_is_true" label="Clean metadata" type="boolean" truevalue="TRUE" falsevalue="FALSE" checked="false"
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6 changes: 3 additions & 3 deletions tools/matchms/matchms_filtering_wrapper.py
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
import sys

from matchms.exporting import save_as_mgf, save_as_msp
from matchms.filtering import add_compound_name, add_fingerprint, add_losses, add_parent_mass, add_precursor_mz, \
from matchms.filtering import add_compound_name, add_fingerprint, add_parent_mass, add_precursor_mz, \
add_retention_index, add_retention_time, clean_compound_name
from matchms.filtering import default_filters, normalize_intensities, reduce_to_number_of_peaks, select_by_mz, \
select_by_relative_intensity
Expand All @@ -16,7 +16,7 @@ def main(argv):
parser.add_argument("--spectra_format", type=str, required=True, help="Format of spectra file.")
parser.add_argument("--output", type=str, required=True, help="Filtered mass spectra file.")
parser.add_argument("-normalise_intensities", action='store_true',
help="Normalize intensities of peaks (and losses) to unit height.")
help="Normalize intensities of peaks to unit height.")
parser.add_argument("-default_filters", action='store_true',
help="Collection of filters that are considered default and that do no require any (factory) arguments.")
parser.add_argument("-clean_metadata", action='store_true',
Expand Down Expand Up @@ -62,7 +62,7 @@ def main(argv):
spectrum = default_filters(spectrum)

if args.clean_metadata:
filters = [add_compound_name, add_precursor_mz, add_fingerprint, add_losses, add_parent_mass,
filters = [add_compound_name, add_precursor_mz, add_fingerprint, add_parent_mass,
add_retention_index, add_retention_time, clean_compound_name]
for metadata_filter in filters:
spectrum = metadata_filter(spectrum)
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2 changes: 1 addition & 1 deletion tools/matchms/matchms_remove_spectra.xml
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
<tool id="matchms_remove_spectra" name="matchms remove spectra" version="@TOOL_VERSION@+galaxy1" profile="21.09">
<tool id="matchms_remove_spectra" name="matchms remove spectra" version="@TOOL_VERSION@+galaxy0" profile="21.09">
<description>Filters spectra based on metadata presence</description>

<macros>
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2 changes: 1 addition & 1 deletion tools/matchms/test-data/fingerprints/cosine.json

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2 changes: 1 addition & 1 deletion tools/matchms/test-data/fingerprints/dice.json

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2 changes: 1 addition & 1 deletion tools/matchms/test-data/fingerprints/jaccard_scores.json

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