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Changeset 1:28a252f3b682 (2022-07-22)

Previous changeset 0:60f34912b3de (2022-03-22) Next changeset 2:a5c84c9c1a28 (2022-09-08)

Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ca44513d50b29a4706e2a2db96c23ef6688b7c2d

modified:
macros.xml

added:
test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp
test-data/similarity/matches_test7_out.tsv
test-data/similarity/scores_test7_out.tsv

diff -r 60f34912b3de -r 28a252f3b682 macros.xml
--- a/macros.xml Tue Mar 22 16:08:45 2022 +0000
+++ b/macros.xml Fri Jul 22 16:49:20 2022 +0000

@@ -1,5 +1,5 @@
<macros>
-    <token name="@TOOL_VERSION@">0.14.0</token>
+    <token name="@TOOL_VERSION@">0.15.0</token>

     <xml name="creator">
         <creator>
@@ -8,6 +8,11 @@
                 familyName="Hecht"
                 url="https://github.com/hechth"
                 identifier="0000-0001-6744-996X" />
+            <person
+                givenName="Zargham"
+                familyName="Ahmad"
+                url="https://github.com/zargham-ahmad"
+                identifier="0000-0002-6096-224X" />
             <organization
                 url="https://www.recetox.muni.cz/"
                 email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"

diff -r 60f34912b3de -r 28a252f3b682 test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp Fri Jul 22 16:49:20 2022 +0000

[

b'@@ -0,0 +1,6547 @@\n+NAME: Acephate\r\n+SCANNUMBER: 1161\r\n+RETENTIONTIME: 1.232997\r\n+PRECURSORMZ: 184.0194\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C4H10NO3PS\r\n+INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N\r\n+INCHI: \r\n+SMILES: COP(=O)(N=C(O)C)SC\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 16\r\n+90.09368\t1128\r\n+93.11512\t1241\r\n+95.10279\t1118\r\n+101.31465\t1152\r\n+102.90688\t1322\r\n+103.98039\t1201\r\n+112.01607\t12289\r\n+112.99994\t38027\r\n+115.00399\t1634\r\n+124.98121\t922\r\n+128.97701\t9208\r\n+132.57193\t1350\r\n+135.84808\t1428\r\n+142.99275\t16419\r\n+147.94205\t1750\r\n+173.5094\t2353\r\n+\r\n+NAME: Carbaryl\r\n+SCANNUMBER: 2257\r\n+RETENTIONTIME: 5.259445\r\n+PRECURSORMZ: 202.0863\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C12H11NO2\r\n+INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N\r\n+INCHI: \r\n+SMILES: CN=C(Oc1cccc2c1cccc2)O\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 1\r\n+145.06491\t1326147\t"Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"\r\n+\r\n+NAME: Dicrotophos\r\n+SCANNUMBER: 1516\r\n+RETENTIONTIME: 2.025499\r\n+PRECURSORMZ: 238.0844\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C8H16NO5P\r\n+INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N\r\n+INCHI: \r\n+SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 5\r\n+112.074\t102027\r\n+112.07591\t9070987\t"Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"\r\n+127.01563\t3230337\t"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"\r\n+193.02605\t7897744\t"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"\r\n+238.08437\t2973124\t"Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"\r\n+\r\n+NAME: Dimethoate\r\n+SCANNUMBER: 1865\r\n+RETENTIONTIME: 2.866696\r\n+PRECURSORMZ: 230.0072\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C5H12NO3PS2\r\n+INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N\r\n+INCHI: \r\n+SMILES: CN=C(CSP(=S)(OC)OC)O\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 8\r\n+88.0219\t548446\t"Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"\r\n+124.98233\t183861\t"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"\r\n+142.99275\t722053\t"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"\r\n+156.95422\t80792\t"Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"\r\n+170.97\t1426256\t"Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"\r\n+197.98123\t240915\t"Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"\r\n+198.96501\t5415933\t"Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"\r\n+230.00722\t497851\t"Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC'..b'PRECURSORMZ: 223.1443\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C12H18N2O2\r\n+INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N\r\n+INCHI: \r\n+SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 5\r\n+134.07283\t2632951\t"Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"\r\n+136.07611\t26036728\t"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"\r\n+150.092\t1572118\t"Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"\r\n+151.09932\t54847764\t"Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"\r\n+166.12282\t1541928\t"Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"\r\n+\r\n+NAME: Monceren\r\n+SCANNUMBER: 3999\r\n+RETENTIONTIME: 7.14553\r\n+PRECURSORMZ: 329.1426\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C19H21N2OCl\r\n+INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N\r\n+INCHI: \r\n+SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 5\r\n+89.03881\t550831\t"Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"\r\n+94.06543\t635265\t"Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"\r\n+106.06545\t446416\t"Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"\r\n+125.01307\t512150\r\n+125.01532\t37442116\t"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"\r\n+\r\n+NAME: Desmedipham\r\n+SCANNUMBER: 2271\r\n+RETENTIONTIME: 6.430396\r\n+PRECURSORMZ: 301.1192\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C16H16N2O4\r\n+INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N\r\n+INCHI: \r\n+SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 3\r\n+136.03947\t1773399\t"Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"\r\n+154.04993\t1002798\t"Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"\r\n+182.08162\t6480130\t"Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"\r\n+\r\n+NAME: Phenmedipham\r\n+SCANNUMBER: 2458\r\n+RETENTIONTIME: 6.570995\r\n+PRECURSORMZ: 301.1185\r\n+PRECURSORTYPE: [M+H]+\r\n+IONMODE: Positive\r\n+SPECTRUMTYPE: Centroid\r\n+FORMULA: C16H16N2O4\r\n+INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N\r\n+INCHI: \r\n+SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O\r\n+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)\r\n+COLLISIONENERGY: \r\n+INSTRUMENT: LC Orbitrap Fusion Tribrid MS\r\n+INSTRUMENTTYPE: LC-ESI-Orbitrap\r\n+IONIZATION: ESI+\r\n+LICENSE: CC BY-NC\r\n+COMMENT: \r\n+Num Peaks: 2\r\n+136.03947\t2596929\t"Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"\r\n+168.06587\t7038054\t"Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"\n\\ No newline at end of file\n'

diff -r 60f34912b3de -r 28a252f3b682 test-data/similarity/matches_test7_out.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/matches_test7_out.tsv Fri Jul 22 16:49:20 2022 +0000

b'@@ -0,0 +1,171 @@\n+\tAcephate\tCarbaryl\tDicrotophos\tDimethoate\tDimethomorph\tMethamidophos\tMevinphos\tOmethoate\tTemephos\tTrichlorfon\tVamidothion\tAldicarb sulfone\tBenfuracarb\tButoxycarboxim\tFurathiocarb\tMethabenzthiazuron\tTebuthiuron\tThidiazuron\tEthiofencarb\tMethiocarb\tCarbofuran\tChloroxuron\tChlortoluron\tCycluron\tDiethofencarb\tDiflubenzuron\tDiuron\tDioxacarb\tBendiocarb\tFenobucarb\tFlufenoxuron\tFluometuron\tForchlorfenuron\t3-Hydroxycarbofuran\tIndoxacarb\tIprovalicarb\tIsoproturon\tLinuron\tMetobromuron\tMonolinuron\tFenoxycarb\tFenuron\tIsoprocarb\tPyraclostrobin\tSiduron_1\tSiduron_2\tThiobencarb\tTriflumuron\tPropham\tPropoxur\tNeburon\tPirimicarb\tPromecarb\tAmetryn\tAzoxystrobin\tBenalaxyl\tBoscalid\tCarbetamide\tCarfentrazone ethyl\tChlorantraniliprole\tClofentezine\tCyprodinil\tCyromazine_1\tCyromazine_2\tDimoxystrobin\tFenazaquin\tFenhexamid\tFenpyroximate\tFlonicamid\tFluoxastrobin\tFlutolanil\tFuralaxyl\tImazalil\tImidacloprid\tMandipropamid\tMepanipyrim\tDinotefuran\tMetaflumizone\tMetalaxyl\tMyclobutanil\tOxadixyl\tProchloraz\tPrometon_1\tPrometon_2\tPymetrozine\tPyracarbolid\tPyrimethanil\tPyriproxyfen\tMepronil\tSpiroxamine_2\tTebufenpyrad\tTerbumeton_1\tTerbumeton_2\tTriadimefon\tTrifloxystrobin\tZoxamide\tQuinoxyfen\tRotenone\tSecbumeton_1\tSecbumeton_2\tSpiroxamine_1\tAcibenzolar-S-methyl\tBupirimate\tBuprofezin\tCarboxin\tClethodim_1\tClethodim_2\tClothianidin\tCyazofamid\tEthiprole\tEthofumesate\tFenamidone\tFipronil\tFlufenacet\tHexythiazox\tMefenacet\tMesotrione\tMethoprotryne\tMetribuzin\tPrometryne\tPyridaben\tSimetryn\tSulfentrazone\tTerbutryn\tThiabendazole\tThiacloprid\tThiamethoxam\tTricyclazole\tFenarimol\tFenbuconazole\tFluquinconazole\tFlutriafol\tFuberidazole\tCyproconazole_1\tCyproconazole_2\tDiclobutrazol\tDifenoconazole\tDiniconazole\tEpoxiconazole\tEtaconazole\tEthirimol\tHexaconazole\tIpconazole\tMetconazole\tNuarimol\tPaclobutrazol\tPenconazole\tPropiconazole\tTebuconazole\tTetraconazole\tTriflumizole\tTriticonazole\tSpinetoram L\tEmamectin benzoate\tFenpropimorph\tSpirodiclofen\tSpinosad\tSpirotetramat\tSpinetoram 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t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t2\t2\t0\t1\t1\t0\t0\t0\n+Propamocarb_2\t0\t0\t0\t1\t1\t0\t0\t1\t0\t0\t0\t1\t0\t1\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t2\t2\t0\t1\t1\t0\t0\t0\n+Formetanate_1\t0\t1\t1\t0\t2\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t1\t1\t2\t0\t2\t1\t2\t1\t0\t0\t0\t1\t3\t2\t1\t0\t1\t1\t1\t0\t0\t5\t1\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t1\t1\t2\t5\t1\t1\t2\t0\t0\t1\t0\t0\t0\t3\t1\t1\t1\t0\t0\t0\t4\t0\t1\t0\t0\t2\t0\t5\t1\t0\t0\t1\t0\t0\t1\t2\t0\t1\t2\t0\t0\t0\t0\t1\t2\t1\t0\t0\t1\t0\t1\t2\t0\t4\t0\t0\t2\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t1\t4\t2\t0\t1\t1\t2\t0\t0\t0\t0\t1\t0\t1\t0\t1\t0\t0\t1\t0\t2\t0\t1\t4\t1\t0\t1\t1\t1\t1\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t1\t1\t1\t0\t0\t13\t8\t1\t0\t0\t0\n+Formetanate_2\t0\t1\t1\t2\t4\t0\t1\t1\t0\t0\t0\t1\t0\t1\t0\t2\t2\t2\t1\t3\t2\t2\t1\t0\t0\t0\t1\t3\t2\t1\t0\t1\t1\t1\t0\t0\t7\t2\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t1\t1\t3\t6\t1\t1\t3\t0\t1\t1\t0\t0\t0\t6\t1\t1\t2\t0\t0\t0\t5\t0\t1\t0\t0\t3\t0\t8\t1\t0\t0\t1\t1\t0\t2\t3\t0\t1\t3\t0\t0\t0\t0\t2\t3\t1\t0\t0\t1\t0\t2\t3\t0\t5\t1\t1\t3\t0\t0\t1\t1\t0\t0\t2\t1\t0\t0\t0\t0\t1\t6\t3\t0\t2\t3\t3\t0\t0\t0\t1\t4\t0\t1\t2\t1\t0\t0\t1\t0\t2\t0\t1\t6\t1\t0\t1\t4\t1\t1\t0\t1\t0\t0\t1\t0\t0\t0\t1\t0\t1\t0\t1\t2\t2\t1\t1\t8\t15\t2\t0\t0\t0\n+Mexacarbate\t1\t1\t0\t2\t1\t0\t0\t2\t0\t0\t0\t1\t0\t1\t0\t2\t4\t0\t0\t1\t0\t2\t1\t0\t0\t0\t1\t1\t1\t1\t0\t1\t0\t1\t0\t0\t3\t1\t1\t1\t0\t2\t1\t0\t0\t0\t0\t0\t2\t1\t1\t5\t1\t0\t1\t0\t2\t1\t0\t0\t0\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t2\t1\t0\t0\t0\t1\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t5\t5\t1\t1\t1\t2\t5\t0\t0\t0\n+Monceren\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t2\t0\t0\t1\t0\t0\t0\t0\t0\t1\t1\t0\t2\t0\t2\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t3\t0\t0\t0\t0\t0\t1\t0\t2\t2\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t5\t0\t0\n+Desmedipham\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t1\t1\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t1\t0\t0\t1\t0\t2\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t3\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t1\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t2\t0\t0\t0\t1\t0\t0\t1\t1\t1\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t3\t1\n+Phenmedipham\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t2\n'

diff -r 60f34912b3de -r 28a252f3b682 test-data/similarity/scores_test7_out.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/scores_test7_out.tsv Fri Jul 22 16:49:20 2022 +0000

b'@@ -0,0 +1,171 @@\n+\tAcephate\tCarbaryl\tDicrotophos\tDimethoate\tDimethomorph\tMethamidophos\tMevinphos\tOmethoate\tTemephos\tTrichlorfon\tVamidothion\tAldicarb sulfone\tBenfuracarb\tButoxycarboxim\tFurathiocarb\tMethabenzthiazuron\tTebuthiuron\tThidiazuron\tEthiofencarb\tMethiocarb\tCarbofuran\tChloroxuron\tChlortoluron\tCycluron\tDiethofencarb\tDiflubenzuron\tDiuron\tDioxacarb\tBendiocarb\tFenobucarb\tFlufenoxuron\tFluometuron\tForchlorfenuron\t3-Hydroxycarbofuran\tIndoxacarb\tIprovalicarb\tIsoproturon\tLinuron\tMetobromuron\tMonolinuron\tFenoxycarb\tFenuron\tIsoprocarb\tPyraclostrobin\tSiduron_1\tSiduron_2\tThiobencarb\tTriflumuron\tPropham\tPropoxur\tNeburon\tPirimicarb\tPromecarb\tAmetryn\tAzoxystrobin\tBenalaxyl\tBoscalid\tCarbetamide\tCarfentrazone ethyl\tChlorantraniliprole\tClofentezine\tCyprodinil\tCyromazine_1\tCyromazine_2\tDimoxystrobin\tFenazaquin\tFenhexamid\tFenpyroximate\tFlonicamid\tFluoxastrobin\tFlutolanil\tFuralaxyl\tImazalil\tImidacloprid\tMandipropamid\tMepanipyrim\tDinotefuran\tMetaflumizone\tMetalaxyl\tMyclobutanil\tOxadixyl\tProchloraz\tPrometon_1\tPrometon_2\tPymetrozine\tPyracarbolid\tPyrimethanil\tPyriproxyfen\tMepronil\tSpiroxamine_2\tTebufenpyrad\tTerbumeton_1\tTerbumeton_2\tTriadimefon\tTrifloxystrobin\tZoxamide\tQuinoxyfen\tRotenone\tSecbumeton_1\tSecbumeton_2\tSpiroxamine_1\tAcibenzolar-S-methyl\tBupirimate\tBuprofezin\tCarboxin\tClethodim_1\tClethodim_2\tClothianidin\tCyazofamid\tEthiprole\tEthofumesate\tFenamidone\tFipronil\tFlufenacet\tHexythiazox\tMefenacet\tMesotrione\tMethoprotryne\tMetribuzin\tPrometryne\tPyridaben\tSimetryn\tSulfentrazone\tTerbutryn\tThiabendazole\tThiacloprid\tThiamethoxam\tTricyclazole\tFenarimol\tFenbuconazole\tFluquinconazole\tFlutriafol\tFuberidazole\tCyproconazole_1\tCyproconazole_2\tDiclobutrazol\tDifenoconazole\tDiniconazole\tEpoxiconazole\tEtaconazole\tEthirimol\tHexaconazole\tIpconazole\tMetconazole\tNuarimol\tPaclobutrazol\tPenconazole\tPropiconazole\tTebuconazole\tTetraconazole\tTriflumizole\tTriticonazole\tSpinetoram L\tEmamectin benzoate\tFenpropimorph\tSpirodiclofen\tSpinosad\tSpirotetramat\tSpinetoram J\tHydramethylnon\tAminocarb_1\tAminocarb_2\tPropamocarb_1\tPropamocarb_2\tFormetanate_1\tFormetanate_2\tMexacarbate\tMonceren\tDesmedipham\tPhenmedipham\n+Acephate\t1.0\t0.0\t0.0\t0.005206193274793239\t0.0\t0.0\t0.0\t0.5781741052869197\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.1899443079451362\t0.07400162221181954\t0.0\t0.0\t0.0\t0.0\t0.0026460559260218825\t0.002066333982978449\t0.0\t0.0\t0.0\t0.0018478306272290445\t0.0\t0.0\t0.0\t0.0\t0.02815012560657897\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0032560112226437854\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.006525211694867865\t0.0\t0.0\t0.03628951799709671\t0.0\t0.0\t0.0\t0.0\t0.7276957853575153\t0.0\t0.0\t0.0\t0.0\t0.02029431912995366\t0.01072043742432943\t0.013434906355793464\t0.0\t0.0\t0.0\t0.0\t0.004873273929869753\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.06776204004436413\t0.009524191924804783\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.05000103922984994\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.059561902433908534\t0.0\t0.0\t0.0\t0.0\t0.2628536037415409\t0.0062181246300442375\t0.0\t0.02984074873289831\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00044995979018264717\t0.0\t0.0\t0.0\t0.00041104049785536457\t0.0\t0.025214121382646896\t0.0\t0.0\t0.0\t0.001064496432531595\t0.0\t0.30028624998247044\t0.0\t0.0\t0.02816045765716732\t0.09370338765439032\t0.0\t0.032076220888207094\t0.0\t0.02138605450569588\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.11161158529066628\t0.0\t0.0\t0.0\t0.11415047339750765\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00274379409943545\t0.0\t0.0\t0.2686269359665143\t0.2686302514805315\t0.0\t0.0\t0.0\t0.0\t0.24934457830444395\t0.0\t0.0\t0.0\n+Carbaryl\t0.0\t1.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.45557252301160744\t0.0\t0.45557252301160744\t0.0\t0.7007973384598141\t0.4984681684045926\t0.0\t0.0\t0.9862380374151876\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.8730048800189703\t0.9634880321565826\t0.12689123584790296\t0.0\t0.0\t0.0\t0.9315146791898923\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.5508102614435508\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.1838656282934661\t0.0\t0.45892963590164054\t0.8941450571132917\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.026298182584672022\t0.07063373438983395\t0.07549299016319602\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.05195244362759836\t0.0\t0.0\t'..b'87\t0.0\t0.0\t0.00024630352507185775\t0.0\t0.0018917896522635856\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0004300132034068587\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.029372787349648845\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.28105865840418864\t0.0\t0.0008248191352552065\t0.009525545613525564\t0.00019351180237665944\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.12695703357293364\t0.0\t0.0\t0.0\t0.34119652269788603\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00895171125538912\t0.0\t0.0\t0.9708053623915922\t0.9712423282469704\t0.42781652017015215\t0.4277631625833285\t0.015573508621469098\t0.02019540522052467\t1.0\t0.0\t0.0\t0.0\n+Monceren\t0.0\t0.0\t0.0\t0.0\t0.010473234211731264\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0001378874106175588\t0.0\t0.0002910977670615698\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.022748760534318097\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.057088265371365084\t0.025143176263454855\t0.0\t0.0\t0.004844105554168889\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0018776905093251363\t0.009418274448026466\t0.0\t0.0011242400040024252\t0.0\t0.011671496032385025\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0061750963901770475\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.010525448590696096\t0.0\t0.0\t0.0\t0.009633826858793906\t0.0\t0.0\t0.4277501617429513\t0.0\t0.0\t0.0\t0.0\t0.0\t0.015418224842310316\t0.0\t0.0004960554422740384\t0.0004377110180494202\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00014712030629953756\t0.0\t0.014566802905191084\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.004270283542329751\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.01064274232416878\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00037163451612710907\t0.0\t0.00019198824375307649\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00020725639746099135\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t1.0\t0.0\t0.0\n+Desmedipham\t0.0\t0.0\t0.0\t0.0\t0.01038205357859797\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.9198861987813338\t0.9314309253517239\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.7594544913716632\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.5472795862500482\t0.003040818561973239\t0.0\t0.17181375404782506\t0.015982828296196582\t0.0\t0.0\t0.00577243278037145\t0.0\t0.0\t0.0\t0.0\t0.047137974466344865\t0.0\t0.0\t0.0035336071091546916\t0.0\t0.0\t0.12024084620553617\t0.0\t0.0\t0.016478982351648453\t0.0\t0.014987780901537833\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.014186618864706015\t0.0\t0.0\t0.0\t0.0\t0.0\t0.12211619922882967\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.009281085738629638\t0.0\t0.001318003499394729\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.010905303928834618\t0.05081246774378497\t0.0\t0.0\t0.0018933745879313054\t0.0\t0.03136710940404131\t0.01669902344906198\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.011311161115580797\t0.0\t0.0\t0.0030893339738667443\t0.0\t0.0\t0.0\t0.0\t0.0\t0.03370738530738842\t0.0\t0.0\t0.0\t0.013858230014365631\t0.0\t0.0\t0.03406728057421768\t0.007961742898258272\t0.00678045574884361\t0.0\t0.0048028571076047175\t0.0\t0.0\t0.0074025246910721645\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0030931803120297324\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t1.0\t0.0903743278605571\n+Phenmedipham\t0.0\t0.0\t0.0\t0.0\t0.013766317990089205\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.9372466521387639\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.004032041922860355\t0.0\t0.22782032045848363\t0.3399488346612107\t0.0\t0.0\t0.019532177246290885\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.01937626730157443\t0.0\t0.0\t0.01699909138891283\t0.0\t0.0\t0.012262207376722171\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.01881106709931996\t0.0\t0.0\t0.0\t0.0\t0.0\t0.15014407086086504\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.012306464863044137\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.010604569931566984\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.013972452952305075\t0.004096372026966439\t0.0\t0.0\t0.0\t0.0\t0.0\t0.05216478510389839\t0.0\t0.0\t0.0\t0.01837563250018586\t0.0\t0.0\t0.0\t0.010557052481283684\t0.0\t0.0\t0.00636845665490925\t0.0\t0.0\t0.024499422549556817\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0903743278605571\t1.0\n'