| Previous changeset 9:f2c1d0bbb074 (2024-05-30) |
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Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c562be4e9eb71470b480752aafe16722aee72bb1 |
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modified:
macros.xml test-data/test2_fill_xcms_2.msp test-data/test2_spec_abundance_xcms_2.tsv |
| b |
| diff -r f2c1d0bbb074 -r ef3cbcdf5f5d macros.xml --- a/macros.xml Thu May 30 14:52:18 2024 +0000 +++ b/macros.xml Thu Jun 19 07:59:13 2025 +0000 |
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| @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">1.3.0</token> + <token name="@TOOL_VERSION@">1.3.1</token> <xml name="creator"> <creator> @@ -59,10 +59,8 @@ </xml> <xml name="parameters_xcms"> - <section name="xcms" title="Input MS Data as XCMS" expanded="true"> - <param name="input_xcms" label="Input XCMS" type="data" format="rdata.xcms.fillpeaks" - help="Grouped feature data for clustering." /> - </section> + <param name="input_xcms" label="Input XCMS" type="data" format="rdata.xcms.fillpeaks,rdata.xcms.group" + help="Grouped feature data for clustering." /> </xml> <xml name="parameters_recetox_aplcms"> |
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| diff -r f2c1d0bbb074 -r ef3cbcdf5f5d test-data/test2_fill_xcms_2.msp --- a/test-data/test2_fill_xcms_2.msp Thu May 30 14:52:18 2024 +0000 +++ b/test-data/test2_fill_xcms_2.msp Thu Jun 19 07:59:13 2025 +0000 |
| b |
| b'@@ -1,11378 +1,11593 @@\n NAME:C001\n IONMODE:Negative\n SPECTRUMTYPE:Centroid\n-RETENTIONTIME:36.79\n-Num Peaks:96\n-216.9231 23812075\n-264.853 15633213\n-90.9768 9937629\n-332.8403 6700746\n-334.8374 6244676\n-390.799 5989314\n-458.7867 5380038\n-578.698 4329004\n-520.7398 4155104\n-752.572 3475955\n-586.7298 3473848\n-462.7808 3325264\n-742.5445 3292214\n-518.7427 3078744\n-149.9931 3023780\n-694.6141 2816970\n-574.7039 2812261\n-684.5851 2804751\n-628.6241 2771595\n-792.4708 2747070\n-744.5417 2723035\n-790.4735 2559104\n-750.5749 2551725\n-754.5691 2517690\n-692.6169 2308865\n-682.5881 2302495\n-516.7004 2288712\n-740.5475 2194363\n-584.7325 2155658\n-686.5823 2152071\n-704.6429 2046793\n-812.5286 2031345\n-410.8565 2028964\n-632.662 1690731\n-580.695 1665145\n-696.6111 1635271\n-672.5604 1613164\n-584.6431 1578515\n-572.6171 1481717\n-868.4898 1415037\n-746.5386 1380123\n-818.5633 1328616\n-822.5576 1305232\n-870.4868 1286702\n-858.4605 1188870\n-860.4575 1149101\n-612.6039 1118509\n-630.5753 1020003\n-730.5184 1018850\n-756.566 1011846\n-918.4172 1006595\n-928.4461 1002603\n-576.6112 1002293\n-926.4493 966734\n-642.6013 959842\n-632.5722 941075\n-678.5502 910659\n-688.6199 859498\n-736.5096 843054\n-866.4923 825066\n-938.4754 824955\n-986.4041 813458\n-876.5214 756349\n-680.5909 752164\n-758.5169 723754\n-862.4542 649096\n-920.4142 647500\n-796.5987 629428\n-808.4447 615895\n-760.5144 595038\n-908.388 594520\n-547.8013 585412\n-806.4706 573832\n-698.608 572969\n-826.5055 539012\n-644.5984 527246\n-856.6163 527245\n-864.6488 497980\n-1036.3322 450227\n-766.5492 434850\n-824.5546 433320\n-924.452 422642\n-974.378 422061\n-738.7031 413993\n-910.3853 409230\n-850.4283 396836\n-626.8091 394850\n-798.658 388593\n-1052.3964 374849\n-934.481 359173\n-810.442 352271\n-433.8803 317792\n-906.3909 291445\n-750.4853 267660\n-812.7097 238323\n-1032.338 203600\n+RETENTIONTIME:36.59\n+Num Peaks:139\n+216.9231 24270658\n+264.853 16045434\n+90.9768 10080080\n+332.8403 6766616\n+334.8374 6285497\n+390.799 6040351\n+458.7867 5387484\n+578.698 4268560\n+520.7398 4081651\n+125.0211 3970114\n+104.9925 3522368\n+752.572 3417695\n+586.7298 3401714\n+468.8155 3317597\n+462.7808 3258006\n+742.5445 3243498\n+518.7427 3025678\n+149.9931 2975424\n+574.7039 2798495\n+684.5851 2792328\n+694.6141 2780130\n+792.4708 2726565\n+644.6878 2702629\n+744.5417 2697654\n+344.8661 2573908\n+790.4735 2521340\n+750.5749 2512639\n+754.5691 2490382\n+352.8978 2411711\n+682.5881 2272700\n+514.6813 2271592\n+692.6169 2264469\n+762.601 2251000\n+740.5475 2181973\n+686.5823 2123506\n+584.7325 2102558\n+646.6849 2069413\n+410.8565 2032970\n+704.6429 1992760\n+812.5286 1979680\n+588.7269 1856803\n+760.6038 1796493\n+574.6142 1702190\n+820.5604 1663279\n+632.662 1634192\n+580.695 1617015\n+696.6111 1582183\n+672.5604 1569990\n+642.6907 1470722\n+572.6171 1460723\n+530.7686 1390693\n+868.4898 1371749\n+788.4762 1352385\n+746.5386 1332105\n+818.5633 1273657\n+764.598 1267323\n+822.5576 1260524\n+870.4868 1240626\n+412.8536 1226282\n+858.4605 1148405\n+712.6748 1121842\n+860.4575 1107452\n+878.5186 1101372\n+612.6039 1073960\n+120.0033 1064110\n+770.6328 988443\n+706.6399 986992\n+630.5753 976369\n+576.6112 975831\n+756.566 973321\n+730.5184 972527\n+918.4172 966533\n+928.4461 960559\n+642.6013 932214\n+926.4493 926758\n+880.5154 903698\n+632.5722 902476\n+678.5502 872085\n+772.6297 850568\n+936.4782 836710\n+688.6199 817190\n+736.5096 807508\n+830.5894 798745\n+938.4754 790914\n+866.4923 789754\n+217.9265 784017\n+986.4041 783854\n+714.6718 745821\n+876.5214 723728\n+680.5909 718544\n+748.5776 715189\n+652.7195 711053\n+768.5462 700589\n+828.5923 698816\n+758.5169 690461\n+472.8096 689764\n+648.6589 656627\n+862.4542 619578\n+920.4142 618910\n+738.5504 615562\n+930.4433 580879\n+996.4332 578271\n+808.4447 577695\n+908.388 564928\n+760.5144 562683\n+547.8013 550805\n+888.5473 550509\n+806.4706 545585\n+698.608 540799\n+946.5059 517203\n+994.4362 510287\n+826.5055 508380\n+1054.3935 506474\n+644.5984 506073\n+856.6163 495436\n+864.6488 470044\n+832.586 464533\n+988.4012 446493\n+886.5505 444562\n+1036.3322 419797\n+974.378 395896\n+1004.4653 390734\n+738.7031 388534\n+910.3853 382463\n+940.4705 377'..b' 408043\n-\n-NAME:C918\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:375.07\n-Num Peaks:2\n-282.9108 1509467\n-403.321 175994\n-\n-NAME:C919\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:372.64\n-Num Peaks:2\n-253.0976 2752671\n-535.1935 558326\n-\n-NAME:C920\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:378.15\n-Num Peaks:2\n-376.187 80026\n-457.2916 44959\n-\n-NAME:C921\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:384.97\n-Num Peaks:2\n-351.2377 84299\n-382.2592 63782\n-\n-NAME:C922\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:382.01\n-Num Peaks:2\n-255.2112 2623406\n-342.1737 51293\n-\n-NAME:C923\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:380.77\n-Num Peaks:2\n-247.1333 782460\n-360.0898 83304\n-\n-NAME:C924\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:391.37\n-Num Peaks:2\n-275.8893 1374393\n-231.1595 45385\n-\n-NAME:C925\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:388.83\n-Num Peaks:2\n-494.8126 1378128\n-281.2268 251187\n-\n-NAME:C926\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:403.88\n-Num Peaks:2\n-240.2326 912540\n-270.2432 59873\n-\n-NAME:C927\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:405.16\n-Num Peaks:2\n-236.2377 335918\n-365.1705 94732\n-\n-NAME:C928\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:405.59\n-Num Peaks:2\n-158.1543 14432294\n-254.2483 240394\n-\n-NAME:C929\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:405.12\n-Num Peaks:2\n-273.1349 246131\n-369.2041 66038\n-\n-NAME:C930\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:420.81\n-Num Peaks:2\n-366.2641 338849\n-229.1803 53773\n-\n-NAME:C931\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:420.04\n-Num Peaks:2\n-414.3331 124761\n-455.2291 74434\n-\n-NAME:C932\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:415.45\n-Num Peaks:2\n-526.2658 111387\n-407.3008 97465\n-\n-NAME:C933\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:389.56\n-Num Peaks:2\n-262.1136 902163\n-279.2048 174974\n-\n-NAME:C934\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:397.27\n-Num Peaks:2\n-139.9882 14598109\n-451.3636 130810\n-\n-NAME:C935\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:306.2\n-Num Peaks:2\n-303.8841 9644530\n-490.818 144394\n-\n-NAME:C936\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:291.88\n-Num Peaks:2\n-303.8841 4770525\n-149.9563 2871279\n-\n-NAME:C937\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:273.59\n-Num Peaks:2\n-303.8841 9507576\n-275.8892 2233507\n-\n-NAME:C938\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:264.11\n-Num Peaks:2\n-293.0983 29627006\n-490.818 831879\n-\n-NAME:C939\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:261.76\n-Num Peaks:2\n-186.9566 11812445\n-149.9563 4049777\n-\n-NAME:C940\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:242.51\n-Num Peaks:2\n-148.9773 5819004\n-303.8841 4733851\n-\n-NAME:C941\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:246.1\n-Num Peaks:2\n-241.8843 2476354\n-354.1273 898357\n-\n-NAME:C942\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:243.17\n-Num Peaks:2\n-158.9616 47753531\n-372.1588 496137\n-\n-NAME:C943\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:227.01\n-Num Peaks:2\n-354.1273 577096\n-372.1588 506473\n-\n-NAME:C944\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:231.49\n-Num Peaks:2\n-171.9932 10387198\n-176.9722 7012941\n-\n-NAME:C945\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:233.11\n-Num Peaks:2\n-149.9563 6680326\n-156.9663 4658486\n-\n-NAME:C946\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:197.8\n-Num Peaks:2\n-149.9563 6365632\n-199.9882 3301364\n-\n-NAME:C947\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:190.19\n-Num Peaks:2\n-303.884 6200176\n-171.9932 5842204\n-\n-NAME:C948\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:201.67\n-Num Peaks:2\n-293.0983 68432527\n-186.9566 7116605\n-\n-NAME:C949\n-IONMODE:Negative\n-SPECTRUMTYPE:Centroid\n-RETENTIONTIME:209.56\n-Num Peaks:2\n-199.9883 2497500\n-156.9663 1804531\n-\n+490.818 1767794\n+698.7852 167338\n+\n' |
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| diff -r f2c1d0bbb074 -r ef3cbcdf5f5d test-data/test2_spec_abundance_xcms_2.tsv --- a/test-data/test2_spec_abundance_xcms_2.tsv Thu May 30 14:52:18 2024 +0000 +++ b/test-data/test2_spec_abundance_xcms_2.tsv Thu Jun 19 07:59:13 2025 +0000 |
| b |
| b'@@ -1,6 +1,6 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|