| Previous changeset 7:4571641de47a (2021-10-26) Next changeset 9:f06923bdd2f2 (2022-01-10) |
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Commit message:
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 85f60c94ccb3cb7706694cbb7ff6d59dcb41c0c9" |
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added:
test-data/test2_threshold_formatting.tsv test-data/test2_topk_formatting.tsv |
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| diff -r 4571641de47a -r 8b1e1b2edecc test-data/test2_threshold_formatting.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test2_threshold_formatting.tsv Sat Oct 30 13:47:57 2021 +0000 |
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| @@ -0,0 +1,19 @@ +query reference matches score +C007 Benzo[b]naphtho[2,1-d]thiophene 3 0.4302304171927885 +C023 Butylated hydroxytoluene 3 0.4899347755610658 +C016 Drometrizole 3 0.5535081364244014 +C040 Deltamethrin 4 0.5995685829585914 +C040 cis-Cypermethrin_isomer1 3 0.7514936043388737 +C040 cis-Cypermethrin_isomer2 3 0.6205879323732599 +C043 Carbofuran phenol 3 0.5173781620618291 +C023 Alachlor 4 0.4289634841639738 +C012 Chlorpyrifos 3 0.43976068904478827 +C016 Atrazine 5 0.4399647084473271 +C029 Metolachlor 3 0.8624580271763471 +C073 Praziquantel 3 0.6840766738581763 +C034 Carbaryl 3 0.4781026376526427 +C043 Carbofuran 3 0.5212598550187718 +C013 Indoxacarb 5 0.4827488304818007 +C073 Oxadixyl 4 0.7910256109540179 +C073 Amitraz 4 0.5270236660009217 +C008 Spirotetramat 5 0.40641914075077024 |
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| diff -r 4571641de47a -r 8b1e1b2edecc test-data/test2_topk_formatting.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test2_topk_formatting.tsv Sat Oct 30 13:47:57 2021 +0000 |
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| b"@@ -0,0 +1,523 @@\n+query\treference\tmatches\tscore\n+C001\tChlorpyrifos\t7\t0.2439698460078672\n+C001\ttrans-Chlordane\t10\t0.1709889053423956\n+C001\tcis-Chlordane\t10\t0.16934374734008048\n+C002\tCarfentrazone-ethyl\t1\t0.023438813553203555\n+C002\t2,2',3,3',4,5',6,6'-Octachlorobiphenyl\t2\t0.012935401162453864\n+C002\tPyridaben\t4\t0.011168624908917228\n+C003\tPerylene_2H12\t2\t0.0005256270959446041\n+C003\tMetalaxyl\t1\t1.7567415612900304e-06\n+C003\tPerylene\t0\t0.0\n+C004\t17-alpha-Ethynylestradiol\t2\t0.002716713573623163\n+C004\tCoronene\t1\t0.0009680981940665212\n+C004\tProgesterone\t2\t0.0007924296222333303\n+C005\tTetraconazole\t3\t0.12154746411094572\n+C005\tSulfentrazone\t1\t0.05393598836706972\n+C005\tIndoxacarb\t1\t0.0441412960627566\n+C006\tTris(4-tert-butylphenyl) phosphate\t2\t0.12426514943875827\n+C006\tPerylene_2H12\t0\t0.0\n+C006\tPerylene\t0\t0.0\n+C007\tBenzo[b]naphtho[2,1-d]thiophene\t3\t0.4302304171927885\n+C007\t2-Chlorobiphenyl\t2\t0.30327152545734354\n+C007\tRetene\t3\t0.16318259462298138\n+C008\tSpirotetramat\t5\t0.40641914075077024\n+C008\tEthofumesate\t4\t0.17576877383827938\n+C008\t2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol\t3\t0.1419543758042326\n+C009\tPicoxystrobin\t1\t0.0006870380110630028\n+C009\tTris(isopropylphenyl)phosphate\t1\t0.00023550942343171069\n+C009\tTebufenpyrad\t1\t0.00017257075992195458\n+C010\tcis-Permethrin\t1\t0.008724226797557697\n+C010\ttrans-Permethrin\t1\t0.008418860878033153\n+C010\tcis-Phenothrin\t1\t0.005882714253167312\n+C011\tFuberidazole\t1\t0.2308319926807784\n+C011\tPrometryn\t2\t0.1773186209832549\n+C011\tBenzoximate\t1\t0.07676637011355666\n+C012\tChlorpyrifos\t3\t0.43976068904478827\n+C012\tTerbufos\t1\t0.4006683041096004\n+C012\t2,6-Dichloro-4-nitroaniline\t1\t0.20998341159494333\n+C013\tIndoxacarb\t5\t0.4827488304818007\n+C013\tTemephos\t2\t0.32810153796559577\n+C013\tNuarimol\t2\t0.2936210041931014\n+C014\tChlorferone\t1\t0.5119124308782732\n+C014\tPiperonyl butoxide\t1\t0.4857177881241794\n+C014\t2,6-Dichloro-4-nitroaniline\t2\t0.33898957004708385\n+C015\tMetazachlor\t1\t0.0011434403294572687\n+C015\talpha-Amylcinnamyl alcohol\t1\t0.0005805859933790689\n+C015\tPendimethalin\t1\t0.0005015386924657569\n+C016\tDrometrizole\t3\t0.5535081364244014\n+C016\tAcenaphthylene\t2\t0.540073031173669\n+C016\tAtrazine\t5\t0.4399647084473271\n+C017\t4-tert-Octylphenol\t1\t0.9088788152148044\n+C017\tPropargite_isomer2\t1\t0.8953233485170952\n+C017\tPropargite_isomer1\t1\t0.8942159049307404\n+C018\tTris(4-tert-butylphenyl) phosphate\t1\t0.189695375366971\n+C018\tPerylene_2H12\t0\t0.0\n+C018\tPerylene\t0\t0.0\n+C019\tTriclosan\t1\t0.13434903881343435\n+C019\tTerbufos\t1\t0.08080384965580391\n+C019\tEpoxiconazole\t2\t0.07313225916488224\n+C020\tTris(isopropylphenyl)phosphate\t2\t0.2520159660977677\n+C020\tAmitraz\t2\t0.1245102870796828\n+C020\tMetribuzin\t1\t0.05224979683560159\n+C021\tTebuthiuron\t2\t0.9340205348244696\n+C021\t1,5-Dimethylnaphthalene\t1\t0.6803608761410861\n+C021\t2,6-Dimethylnaphthalene\t1\t0.6264160291669295\n+C022\t2-Bromoallyl(2,4,6-tribromophenyl) ether\t1\t0.11311229152083695\n+C022\t2,3,4,5,6-Pentabromobenzyl alcohol\t2\t0.07003350703850979\n+C022\tAllyl 2,4,6-tribromophenyl ether\t1\t0.06571493640420596\n+C023\tPhenanthrene_2H10\t1\t0.7408591267092633\n+C023\t2-Chlorobiphenyl\t1\t0.6159214014775711\n+C023\tButylated hydroxytoluene\t3\t0.4899347755610658\n+C024\tMepronil\t2\t0.18000248105004787\n+C024\tSpirotetramat\t8\t0.17523909122675907\n+C024\tEstrone\t7\t0.17146514923780354\n+C025\tTris(4-tert-butylphenyl) phosphate\t2\t0.2957673370199089\n+C025\tPerylene_2H12\t0\t0.0\n+C025\tPerylene\t0\t0.0\n+C026\tIsodecyl diphenyl phosphate\t2\t0.4122773057565717\n+C026\tDicofol\t1\t0.32235849897575225\n+C026\tTris(isopropylphenyl)phosphate\t2\t0.18207675907106227\n+C027\tFenobucarb\t1\t0.058048257187677615\n+C027\tIsoprocarb\t1\t0.056638368345330564\n+C027\tDioxacarb\t1\t0.041723437047250914\n+C028\tPhosmet\t1\t0.7848313885767587\n+C028\tAlachlor\t1\t0.5400260886224933\n+C028\tButafenacil\t2\t0.5287006460619553\n+C029\tMetolachlor\t3\t0.8624580271763471\n+C029\tSafrole\t2\t0.591167446764124\n+C029\tAmitraz\t2\t0.4100617029164697\n+C030\tEthofumesate\t2\t0.1283368182166788\n+C030\tIprovalicarb isomer 1\t1\t0.1278518291141877\n+C030\tAcephate\t4\t0.12723099231343524\n+C031\tProgesterone\t1\t1.642699424"..b"\n+C138\tPhenanthrene_2H10\t0\t0.0\n+C139\tPerylene_2H12\t0\t0.0\n+C139\tPerylene\t0\t0.0\n+C139\tPhenanthrene_2H10\t0\t0.0\n+C140\tRotenone\t1\t0.0015990284859575886\n+C140\tPerylene_2H12\t0\t0.0\n+C140\tPerylene\t0\t0.0\n+C141\tTebufenpyrad\t2\t0.2938100129854653\n+C141\tTris(isopropylphenyl)phosphate\t2\t0.020202034111700597\n+C141\tIpconazole\t1\t0.017041584156450424\n+C142\tPerylene_2H12\t0\t0.0\n+C142\tPerylene\t0\t0.0\n+C142\tPhenanthrene_2H10\t0\t0.0\n+C143\tDimethomorph_isomer2\t1\t0.16685279162562694\n+C143\tDimethomorph _isomer1\t1\t0.16482807037456434\n+C143\t2,3,4,5,6-Pentabromotoluene\t1\t0.032682863992618404\n+C144\tEtoxazole\t2\t0.1027909809180103\n+C144\t2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol\t2\t0.04732776045289416\n+C144\tAzoxystrobin\t2\t0.035630773587232864\n+C145\tPerylene_2H12\t0\t0.0\n+C145\tPerylene\t0\t0.0\n+C145\tPhenanthrene_2H10\t0\t0.0\n+C146\tPropargite_isomer1\t1\t0.0633083562823998\n+C146\tPropargite_isomer2\t1\t0.05654738208679003\n+C146\t2,2',3,3',4,5',6,6'-Octachlorobiphenyl\t1\t0.035712333462604294\n+C147\t2,2',3,4,4',5',6-Heptabromodiphenyl ether\t1\t0.03047378825096018\n+C147\tChlorferone\t1\t0.01855122445019196\n+C147\tProgesterone\t2\t0.007867919703105094\n+C148\tBuprofezin\t1\t0.01875857752389424\n+C148\tPerylene_2H12\t0\t0.0\n+C148\tPerylene\t0\t0.0\n+C149\tMetalaxyl\t2\t0.29742589743178666\n+C149\t1,4-Naphthoquinone\t1\t0.2740480911849054\n+C149\tPraziquantel\t1\t0.260732240603901\n+C150\ttrans-Prallethrin\t1\t0.00633664692361121\n+C150\tPerylene_2H12\t0\t0.0\n+C150\tPerylene\t0\t0.0\n+C151\tSpirotetramat\t1\t0.011452966094891676\n+C151\tPerylene_2H12\t0\t0.0\n+C151\tPerylene\t0\t0.0\n+C152\tTris(3,5-xylenyl)phosphate\t1\t0.05756111981021594\n+C152\tTris(isopropylphenyl)phosphate\t1\t0.0449470954588726\n+C152\tPerylene_2H12\t0\t0.0\n+C153\tEthiofencarb\t1\t0.8284613374855048\n+C153\t1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane\t1\t0.4257874890609336\n+C153\tIsomethyl-alpha-ionone\t1\t0.36103138237616267\n+C154\t7,12-Dimethylbenz[a]anthracene\t1\t0.29226381053937395\n+C154\tEnzacamene\t1\t0.14396940230197552\n+C154\tTriflumizole\t1\t0.10858411907186044\n+C155\tPerylene_2H12\t0\t0.0\n+C155\tPerylene\t0\t0.0\n+C155\tPhenanthrene_2H10\t0\t0.0\n+C156\t7,12-Dimethylbenz[a]anthracene\t1\t0.08248293081186396\n+C156\tMethoprotryne\t1\t0.0432082364937662\n+C156\tProgesterone\t1\t0.02316539180928352\n+C157\tPerylene_2H12\t0\t0.0\n+C157\tPerylene\t0\t0.0\n+C157\tPhenanthrene_2H10\t0\t0.0\n+C158\tTris(4-tert-butylphenyl) phosphate\t1\t0.012341356867974116\n+C158\tPerylene_2H12\t0\t0.0\n+C158\tPerylene\t0\t0.0\n+C159\tTrifluralin\t1\t0.1883562158254524\n+C159\tFenpropathrin\t1\t0.015975881134824614\n+C159\tEthiprole\t1\t0.007596489095240584\n+C160\tBumetrizole\t1\t0.04337092323628775\n+C160\ttrans-Cypermethrin_isomer2\t1\t0.030241071137562938\n+C160\tPerylene_2H12\t1\t0.029465908012253836\n+C161\tPerylene_2H12\t0\t0.0\n+C161\tPerylene\t0\t0.0\n+C161\tPhenanthrene_2H10\t0\t0.0\n+C162\tPerylene_2H12\t0\t0.0\n+C162\tPerylene\t0\t0.0\n+C162\tPhenanthrene_2H10\t0\t0.0\n+C163\tPerylene_2H12\t0\t0.0\n+C163\tPerylene\t0\t0.0\n+C163\tPhenanthrene_2H10\t0\t0.0\n+C164\t7,12-Dimethylbenz[a]anthracene\t1\t0.2284760273276565\n+C164\tEnzacamene\t1\t0.112547485896346\n+C164\tFenamidone\t1\t0.0486288864876461\n+C165\tBoscalid\t1\t0.08498662209290331\n+C165\tBuprofezin\t1\t0.08205704595848827\n+C165\tIpconazole\t1\t0.08152620214218925\n+C166\tTris(2-butoxyethyl) phosphate\t1\t0.008342150525801997\n+C166\tRotenone\t1\t0.0015006556689027325\n+C166\tPerylene_2H12\t0\t0.0\n+C167\tPerylene_2H12\t0\t0.0\n+C167\tPerylene\t0\t0.0\n+C167\tPhenanthrene_2H10\t0\t0.0\n+C168\tPerylene_2H12\t0\t0.0\n+C168\tPerylene\t0\t0.0\n+C168\tPhenanthrene_2H10\t0\t0.0\n+C169\tPerylene_2H12\t0\t0.0\n+C169\tPerylene\t0\t0.0\n+C169\tPhenanthrene_2H10\t0\t0.0\n+C170\tPerylene_2H12\t0\t0.0\n+C170\tPerylene\t0\t0.0\n+C170\tPhenanthrene_2H10\t0\t0.0\n+C171\t2,4-D butyl ester\t1\t0.6610587362108564\n+C171\tTerbutryn\t1\t0.6012657870951452\n+C171\tEstrone\t2\t0.31623371975319553\n+C172\tPerylene_2H12\t1\t0.06765194944236241\n+C172\t17-alpha-Ethynylestradiol\t1\t0.01884162876915315\n+C172\tProgesterone\t1\t0.01306130902820296\n+C173\tSpiromesifen\t1\t0.016586079079264453\n+C173\tRotenone\t1\t0.0025109428261963678\n+C173\tPerylene_2H12\t0\t0.0\n+C174\tPerylene_2H12\t0\t0.0\n+C174\tPerylene\t0\t0.0\n+C174\tPhenanthrene_2H10\t0\t0.0\n" |