Repository 'ramclustr'
hg clone https://toolshed.g2.bx.psu.edu/repos/recetox/ramclustr

Changeset 8:c043e1fd79d1 (2024-04-16)
Previous changeset 7:09cabbc3d12d (2023-10-12) Next changeset 9:d70dd1d6ac4d (2024-04-17)
Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
modified:
ramclustr.xml
ramclustr_wrapper.R
added:
test-data/test1_spec_abundance_xcms_1.tsv
test-data/test2_spec_abundance_xcms_2.tsv
test-data/test3_spec_abundance_csv_1.tsv
test-data/test4_spec_abundance_csv_2.tsv
test-data/test5_spec_abundance.tsv
removed:
test-data/test1_spec_abundance_xcms_1.csv
test-data/test2_spec_abundance_xcms_2.csv
test-data/test3_spec_abundance_csv_1.csv
test-data/test4_spec_abundance_csv_2.csv
test-data/test5_spec_abundance.csv
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diff -r 09cabbc3d12d -r c043e1fd79d1 ramclustr.xml
--- a/ramclustr.xml Thu Oct 12 13:30:54 2023 +0000
+++ b/ramclustr.xml Tue Apr 16 11:30:05 2024 +0000
b
@@ -1,4 +1,4 @@
-<tool id="ramclustr" name="RAMClustR" version="@TOOL_VERSION@+galaxy3" profile="21.09">
+<tool id="ramclustr" name="RAMClustR" version="@TOOL_VERSION@+galaxy4" profile="21.09">
     <description>A feature clustering algorithm for non-targeted mass spectrometric metabolomics data.</description>
     <macros>
         <import>macros.xml</import>
@@ -153,7 +153,7 @@
     </inputs>
 
     <outputs>
-        <data label="Spec Abundance of ${on_string}" name="spec_abundance" format="csv" />
+        <data label="Spec Abundance of ${on_string}" name="spec_abundance" format="tsv" />
         <expand macro="output_msp"/>
     </outputs>
 
@@ -175,7 +175,7 @@
                 <param name="ExpDes" value="lc-ramclustr-define-experiment.csv" ftype="csv"/>
             </section>
             <output name="mass_spectra_merged" file="test1_fill_xcms_1.msp" ftype="msp"/>
-            <output name="spec_abundance" file="test1_spec_abundance_xcms_1.csv" ftype="csv" compare="sim_size" delta="100"/>
+            <output name="spec_abundance" file="test1_spec_abundance_xcms_1.tsv" ftype="tsv" compare="sim_size" delta="100"/>
         </test>
         <test expect_num_outputs="2"><!-- TEST 2 -->
             <section name="filetype">
@@ -196,7 +196,7 @@
                 </section>
             </section>
             <output name="mass_spectra_merged" file="test2_fill_xcms_2.msp" ftype="msp" compare="sim_size" delta="100"/>
-            <output name="spec_abundance" file="test2_spec_abundance_xcms_2.csv" ftype="csv" compare="sim_size" delta="100"/>
+            <output name="spec_abundance" file="test2_spec_abundance_xcms_2.tsv" ftype="tsv" compare="sim_size" delta="100"/>
         </test>
         <test expect_num_outputs="2"><!-- TEST 3 -->
             <section name="filetype">
@@ -214,7 +214,7 @@
                 <param name="mult" value="1"/>
             </section>
             <output name="mass_spectra_merged" file="test3_spectra_csv_1.msp" ftype="msp"/>
-            <output name="spec_abundance" file="test3_spec_abundance_csv_1.csv" ftype="csv"/>
+            <output name="spec_abundance" file="test3_spec_abundance_csv_1.tsv" ftype="tsv"/>
         </test>
         <test expect_num_outputs="2"><!-- TEST 4 -->
             <section name="filetype">
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diff -r 09cabbc3d12d -r c043e1fd79d1 ramclustr_wrapper.R
--- a/ramclustr_wrapper.R Thu Oct 12 13:30:54 2023 +0000
+++ b/ramclustr_wrapper.R Tue Apr 16 11:30:05 2024 +0000
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@@ -3,9 +3,9 @@
                          output_spec_abundance,
                          msp_file) {
   RAMClustR::write.msp(ramclustr_obj, one.file = output_merge_msp)
-  write.csv(ramclustr_obj$SpecAbund,
+  write.table(ramclustr_obj$SpecAbund,
     file = output_spec_abundance,
-    row.names = TRUE, quote = FALSE
+    row.names = TRUE, quote = FALSE, col.names = NA, sep = "\t"
   )
 
   if (!is.null(msp_file)) {
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diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test1_spec_abundance_xcms_1.csv
--- a/test-data/test1_spec_abundance_xcms_1.csv Thu Oct 12 13:30:54 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
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91007,4266848.58563449,8109156.36459577,5038951.1941462\n-VT_160120_040,9934799.25263992,375836247.174509,2884373047.77547,7905301044.22145,35573132.2266095,560387015.661853,63984244.9827572,698385769.976211,4317099037.59284,151604425.143095,196659379.588214,42475863.9975798,63672587.4872164,11672577.2394498,957650455.061172,38277672.0418209,14663135.0807262,193764912.185701,21847421.2370331,1776491710.18456,219384517.34675,8134547.31426432,67031405.4295678,86128351.9530911,169094486.796142,11927291.612244,17099735.0114863,56987972.8270169,184617430.189418,6380565.92562305,49799157.9983667,39339741.7221688,67730803.6121619,158088964.700247,77784470.41518,7261968.14694198,19366117.0357642,575967487.14093,31228350.4237222,28749021.6606678,114152953.620449,32837476.001478,32313689.6082591,49037900.4597961,47923935.0904822,11920541.5503579,45302490.2670043,8009917.67162212,25676037.4957024,10215928.2063743,19784232.0977507,30225996.4107507,20393856.5020287,13619724.8886577,4799552.82620209,296424678.235081,7062029.55375609,48848209.3559762,101323813.923856,4439500.12796503,2220358.88866602,35246869.4741919,49710713.0864728,121727321,46950407.9311092,27150702.1783594,19474544.8078591,132245080.214264,36280741.4248055,5285185.41341366,600016.989319636,1418448.33573977,159474509.725069,13110398.8393007,4999824.64133883,26139820.5030213,26213265.2529846,8124057.89988214,21897039.2704881,24453471.1284649,4261685.53357104,2198442.4682436,25298771.4410718,8204391.11995749,38359981.2263799,14381181.0834863,12470759.0110495,4513799.42038729,8276453.11275374,342507775.798005,31433715.2319776,7575385.88884809,2902017.66296793,123409718.476101,7465071.31714924,6297211.26647415,706892.229336319,4789495.94318605,1230699.88256605,123461259.759045,1622745.51087538,3927917.76946473,2123307.99652869,3828533.09446011,11846880.990395,13168395.4970154,8780619.83074943,63635250.2252369,5330271.72591704,91258286.9807226,9656198.56632925,46162652.2583335,4149817.72577566,8854465.37429845,1931534.82177527,3401749.74453956,3095370.84783698,9644818.34360461,1368678.67459345,17234636.0601444,2785373.04929555,9881934.42695221,12568959.7693456,21100358.1920544,5867219.29185353,236932876.729115,2904846.50728148,8719937.07549249,4228207.86925475,3624635.7453292,77719840.4794496,2466026.78548825,220712642.88383,778968494.028449,18211869.4106139,3552955.67831798,3090117.07708974,7305928.87017414,4469944.59281558,7921992.1109694,1586368.23328241,4885515.40764741,9866157.50261439,41987649.9280603,859018.580344819,855402.855651353,1958863.68711785,981476.935521276,9086609.86176663,3588768.7633977,6136277.45781362,1526970.58621673,2072417.0660832,1923374.88726624,1526197.52507684,4304648.56079495,13003904.0929066,4329421.11585443,5397418.05431216,18454516.2047903,2666788.32880361,7374046.62878731,11122827.1903071,5168033.64186004,1765658.4883592,49322159.1546131,2392087.59185383,4399240.41858028,3498005.25636277,5396857.46348111,3048506.72264773,4414135.34455428,8167061.84351309,5138026.01743978\n'
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diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test1_spec_abundance_xcms_1.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test1_spec_abundance_xcms_1.tsv Tue Apr 16 11:30:05 2024 +0000
b
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b
diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test2_spec_abundance_xcms_2.csv
--- a/test-data/test2_spec_abundance_xcms_2.csv Thu Oct 12 13:30:54 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
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b
diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test2_spec_abundance_xcms_2.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test2_spec_abundance_xcms_2.tsv Tue Apr 16 11:30:05 2024 +0000
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diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test3_spec_abundance_csv_1.csv
--- a/test-data/test3_spec_abundance_csv_1.csv Thu Oct 12 13:30:54 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
b
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-dataset_10910,1143359.6024874,14232152.476587,50449.9418344623,705676.707142857,37132.3539979397,29822.3430533531,48305.5183116056,16320.5463588464,233029.800680246,47298.0528173405,34827.0153828901,24530.3375165206,64864.9659048501,92746.0557178936,398852.491270866,20462.4444316982,315657.07173388,18224.8801651832,119901.384914687,112084.028638642,461198.718995128,10125.6569474277
b
diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test3_spec_abundance_csv_1.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test3_spec_abundance_csv_1.tsv Tue Apr 16 11:30:05 2024 +0000
b
@@ -0,0 +1,4 @@
+ C01 C02 C03 C04 C05 C06 C07 C08 C09 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22
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+dataset_10910 1143359.6024874 14232152.476587 50449.9418344623 705676.707142857 37132.3539979397 29822.3430533531 48305.5183116056 16320.5463588464 233029.800680246 47298.0528173405 34827.0153828901 24530.3375165206 64864.9659048501 92746.0557178936 398852.491270866 20462.4444316982 315657.07173388 18224.8801651832 119901.384914687 112084.028638642 461198.718995128 10125.6569474277
b
diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test4_spec_abundance_csv_2.csv
--- a/test-data/test4_spec_abundance_csv_2.csv Thu Oct 12 13:30:54 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test4_spec_abundance_csv_2.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test4_spec_abundance_csv_2.tsv Tue Apr 16 11:30:05 2024 +0000
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diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test5_spec_abundance.csv
--- a/test-data/test5_spec_abundance.csv Thu Oct 12 13:30:54 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
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b
diff -r 09cabbc3d12d -r c043e1fd79d1 test-data/test5_spec_abundance.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test5_spec_abundance.tsv Tue Apr 16 11:30:05 2024 +0000
b
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