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

Changeset 18:7ba589b01dbc (2024-11-14)
Previous changeset 17:7627b40601f6 (2024-07-15)
Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 129488bfd91735fc55fe32edb1079c24eee7b2d3
added:
test-data/skyline/mgf_out.tabular
test-data/skyline/reduce_to_top_n_peaks.tabular
b
diff -r 7627b40601f6 -r 7ba589b01dbc test-data/skyline/mgf_out.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/skyline/mgf_out.tabular Thu Nov 14 15:07:35 2024 +0000
b
b'@@ -0,0 +1,3149 @@\n+compound_name\tmz\tintensity\tinchikey\tformula\n+Acephate\t90.09368\t1128.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t93.11512\t1241.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t95.10279\t1118.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t101.31465\t1152.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t102.90688\t1322.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t103.98039\t1201.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t112.01607\t12289.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t112.99994\t38027.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t115.00399\t1634.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t124.98121\t922.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t128.97701\t9208.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t132.57193\t1350.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t135.84808\t1428.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t142.99275\t16419.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t147.94205\t1750.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Acephate\t173.5094\t2353.0\tYASYVMFAVPKPKE-SECBINFHSA-N\tC4H10NO3PS\n+Carbaryl\t145.06491\t1326147.0\tCVXBEEMKQHEXEN-UHFFFAOYSA-N\tC12H11NO2\n+Dicrotophos\t112.074\t102027.0\tVEENJGZXVHKXNB-UHFFFAOYSA-N\tC8H16NO5P\n+Dicrotophos\t112.07591\t9070987.0\tVEENJGZXVHKXNB-UHFFFAOYSA-N\tC8H16NO5P\n+Dicrotophos\t127.01563\t3230337.0\tVEENJGZXVHKXNB-UHFFFAOYSA-N\tC8H16NO5P\n+Dicrotophos\t193.02605\t7897744.0\tVEENJGZXVHKXNB-UHFFFAOYSA-N\tC8H16NO5P\n+Dicrotophos\t238.08437\t2973124.0\tVEENJGZXVHKXNB-UHFFFAOYSA-N\tC8H16NO5P\n+Dimethoate\t88.0219\t548446.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethoate\t124.98233\t183861.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethoate\t142.99275\t722053.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethoate\t156.95422\t80792.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethoate\t170.97\t1426256.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethoate\t197.98123\t240915.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethoate\t198.96501\t5415933.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethoate\t230.00722\t497851.0\tMCWXGJITAZMZEV-UHFFFAOYSA-N\tC5H12NO3PS2\n+Dimethomorph\t114.05532\t468862.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t125.01571\t886745.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t138.99484\t4138370.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t155.0705\t425164.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t165.05519\t15513399.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t165.06543\t350695.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t195.08057\t386226.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t215.0262\t490061.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t223.07544\t702025.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t227.02576\t230514.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t229.04225\t216308.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t235.07555\t241142.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t238.09914\t1323577.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t242.04929\t2449236.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t243.02142\t891584.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t257.03726\t578874.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t258.04443\t3232295.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t266.0943\t358273.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t270.04492\t608851.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t273.06772\t3866006.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t286.03912\t483547.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Dimethomorph\t301.06311\t4060551.0\tQNBTYORWCCMPQP-UHFFFAOYSA-N\tC21H22NO4Cl\n+Methamidophos\t98.00042\t37721.0\tNNKVPIKMPCQWCG-ZCFIWIBFSA-N\tC2H8NO2PS\n+Methamidophos\t109.98272\t71172.0\tNNKVPIKMPCQWCG-ZCFIWIBFSA-N\tC2H8NO2PS\n+Methamidophos\t112.01607\t2867923.0\tNNKVPIKMPCQWCG-ZCFIWIBFSA-N\tC2H8NO2PS\n+Methamidophos\t127.99321\t75837.0\tNNKVPIKMPCQWCG-ZCFIWIBFSA-N\tC2H8NO2PS\n+'..b'O2\n+Aminocarb_1\t122.06016\t1917070.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_1\t136.07611\t928093.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_1\t137.08363\t8823033.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_1\t152.10725\t186336.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_2\t120.05733\t247123.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_2\t122.06016\t2666029.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_2\t136.07611\t1253139.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_2\t137.08363\t12201258.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Aminocarb_2\t152.10725\t242082.0\tIMIDOCRTMDIQIJ-UHFFFAOYSA-N\tC11H16N2O2\n+Propamocarb_1\t86.0966\t201548.0\tWZZLDXDUQPOXNW-UHFFFAOYSA-N\tC9H20N2O2\n+Propamocarb_1\t102.05516\t5038638.0\tWZZLDXDUQPOXNW-UHFFFAOYSA-N\tC9H20N2O2\n+Propamocarb_2\t86.0966\t107829.0\tWZZLDXDUQPOXNW-UHFFFAOYSA-N\tC9H20N2O2\n+Propamocarb_2\t102.05516\t2507023.0\tWZZLDXDUQPOXNW-UHFFFAOYSA-N\tC9H20N2O2\n+Formetanate_1\t93.03365\t1796.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t107.04935\t1981.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t111.04435\t82262.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t118.04142\t1927.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t120.04462\t150907.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t121.03984\t67610.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t122.06016\t5909.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t122.75254\t1678.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t150.98424\t1930.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t165.1024\t143887.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t173.50876\t2616.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t200.05632\t2056.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_1\t208.52768\t2170.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t91.05441\t6330.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t93.03365\t27201.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t107.04935\t4024.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t111.04435\t131558.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t115.05429\t3711.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t117.06996\t5571.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t118.04177\t4476.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t120.04462\t274740.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t121.03984\t113412.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t122.06016\t7843.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t124.07605\t4049.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t135.04427\t4178.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t145.06488\t3067.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t164.95049\t3848.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Formetanate_2\t165.1024\t263802.0\tMYPKGPZHHQEODQ-UHFFFAOYSA-N\tC11H15N3O2\n+Mexacarbate\t134.07283\t2632951.0\tYNEVBPNZHBAYOA-UHFFFAOYSA-N\tC12H18N2O2\n+Mexacarbate\t136.07611\t26036728.0\tYNEVBPNZHBAYOA-UHFFFAOYSA-N\tC12H18N2O2\n+Mexacarbate\t150.092\t1572118.0\tYNEVBPNZHBAYOA-UHFFFAOYSA-N\tC12H18N2O2\n+Mexacarbate\t151.09932\t54847764.0\tYNEVBPNZHBAYOA-UHFFFAOYSA-N\tC12H18N2O2\n+Mexacarbate\t166.12282\t1541928.0\tYNEVBPNZHBAYOA-UHFFFAOYSA-N\tC12H18N2O2\n+Monceren\t89.03881\t550831.0\tOGYFATSSENRIKG-UHFFFAOYSA-N\tC19H21N2OCl\n+Monceren\t94.06543\t635265.0\tOGYFATSSENRIKG-UHFFFAOYSA-N\tC19H21N2OCl\n+Monceren\t106.06545\t446416.0\tOGYFATSSENRIKG-UHFFFAOYSA-N\tC19H21N2OCl\n+Monceren\t125.01307\t512150.0\tOGYFATSSENRIKG-UHFFFAOYSA-N\tC19H21N2OCl\n+Monceren\t125.01532\t37442116.0\tOGYFATSSENRIKG-UHFFFAOYSA-N\tC19H21N2OCl\n+Desmedipham\t136.03947\t1773399.0\tWZJZMXBKUWKXTQ-UHFFFAOYSA-N\tC16H16N2O4\n+Desmedipham\t154.04993\t1002798.0\tWZJZMXBKUWKXTQ-UHFFFAOYSA-N\tC16H16N2O4\n+Desmedipham\t182.08162\t6480130.0\tWZJZMXBKUWKXTQ-UHFFFAOYSA-N\tC16H16N2O4\n+Phenmedipham\t136.03947\t2596929.0\tIDOWTHOLJBTAFI-UHFFFAOYSA-N\tC16H16N2O4\n+Phenmedipham\t168.06587\t7038054.0\tIDOWTHOLJBTAFI-UHFFFAOYSA-N\tC16H16N2O4\n'
b
diff -r 7627b40601f6 -r 7ba589b01dbc test-data/skyline/reduce_to_top_n_peaks.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/skyline/reduce_to_top_n_peaks.tabular Thu Nov 14 15:07:35 2024 +0000
b
@@ -0,0 +1,26 @@
+compound_name mz intensity
+C001 175.0641 26780143.0
+C001 206.9034 26130980.0
+C001 216.9205 32607700.0
+C001 254.8252 23747536.0
+C001 256.8215 31377637.0
+C002 310.1623 295359836.0
+C002 525.375 1073323842.0
+C002 526.3783 181668883.0
+C002 551.3321 111616808.0
+C002 1047.7378 150394804.0
+C003 288.6414 202172046.0
+C003 522.3565 4089569222.0
+C003 523.354 1201714423.0
+C003 1043.7028 144351468.0
+C003 1044.7068 83271854.0
+C004 496.34 12577588056.0
+C004 497.3442 3337125302.0
+C004 498.3462 532285213.0
+C004 991.6726 1420557258.0
+C004 992.6749 763118028.0
+C005 218.1386 14009249.0
+C005 337.0623 88672453.0
+C005 353.0361 37061354.0
+C005 359.0443 48435582.0
+C005 375.018 29159485.0