Mercurial > repos > recetox > riassigner
changeset 5:4abc4359b978 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/riassigner commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
| author | recetox |
|---|---|
| date | Tue, 16 Apr 2024 11:30:33 +0000 |
| parents | 79818ce5a8bf |
| children | |
| files | riassigner.xml test-data/nist_to_ri_2mols_output.csv test-data/nist_to_ri_2mols_output.tsv test-data/results.csv test-data/results.tsv |
| diffstat | 5 files changed, 152 insertions(+), 148 deletions(-) [+] |
line wrap: on
line diff
--- a/riassigner.xml Thu Feb 22 10:40:24 2024 +0000 +++ b/riassigner.xml Tue Apr 16 11:30:33 2024 +0000 @@ -1,4 +1,4 @@ -<tool id="riassigner" name="RIAssigner" version="@TOOL_VERSION@+galaxy4" profile="21.09"> +<tool id="riassigner" name="RIAssigner" version="@TOOL_VERSION@+galaxy5" profile="21.09"> <description>compute retention indices</description> <macros> <import>macros.xml</import> @@ -14,8 +14,8 @@ </requirements> <command detect_errors="exit_code"><![CDATA[ - python -m RIAssigner --reference "$reference_section.reference" "$reference_section.reference.ext" "$reference_section.reference_rt_units" --query "$query_section.query" "$query_section.query.ext" "$query_section.query_rt_units" --method "$method" --output "output.${query_section.query.ext}" && - cp -r 'output.${query_section.query.ext}' '${output}' + python -m RIAssigner --reference "$reference_section.reference" "$reference_section.reference.ext" "$reference_section.reference_rt_units" --query "$query_section.query" "$query_section.query.ext" "$query_section.query_rt_units" --method "$method" --output "output.${output.ext}" && + cp -r 'output.${output.ext}' '${output}' ]]> </command> @@ -55,8 +55,12 @@ </inputs> <outputs> - <data label="RI using $method of ${query_section.query.element_identifier}" name="output" format_source="query" - metadata_source="query"/> + <data label="RI using $method of ${query_section.query.element_identifier}" name="output" format="tsv" + metadata_source="query"> + <change_format> + <when input="query_section.query.ext" value="msp" format="msp" /> + </change_format> + </data> </outputs> <tests> @@ -66,7 +70,7 @@ <param name="reference" value="Alkanes_20210325.csv" ftype="csv"/> <param name="reference_rt_units" value="seconds"/> <param name="method" value="kovats"/> - <output name="output" file="results.csv" ftype="csv"/> + <output name="output" file="results.tsv" ftype="tsv"/> </test> </tests>
--- a/test-data/nist_to_ri_2mols_output.csv Thu Feb 22 10:40:24 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3 +0,0 @@ -casno,num_peaks,compound_name,retention_index,formula,id,comment,inchi,smiles,nominal_mass,unnamed: 10 -7732185,5,Water,317.0,H2O,9,"SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67",InChI=1S/H2O/h1H2,O,18, -67561,16,Methyl Alcohol,354.0,CH4O,32,"SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806","InChI=1S/CH4O/c1-2/h2H,1H3",CO,32,
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/nist_to_ri_2mols_output.tsv Tue Apr 16 11:30:33 2024 +0000 @@ -0,0 +1,3 @@ +casno num_peaks compound_name retention_index formula id comment inchi smiles nominal_mass unnamed: 10 +7732185 5 Water 317.0 H2O 9 SemiStdNP=317 StdNP=323/4/2 StdPolar=1053/14/2 ; NIST MS# 7, Seq# M67 InChI=1S/H2O/h1H2 O 18 +67561 16 Methyl Alcohol 354.0 CH4O 32 SemiStdNP=354/16/10 StdNP=379/7/34 StdPolar=903/8/35 ; NIST MS# 229809, Seq# M1806 InChI=1S/CH4O/c1-2/h2H,1H3 CO 32
--- a/test-data/results.csv Thu Feb 22 10:40:24 2024 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,139 +0,0 @@ -unnamed: 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