| Previous changeset 3:574c6331e9db (2022-09-21) Next changeset 5:f9c4f477ae91 (2022-10-18) |
|
Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5661cf2406e0616d7b2f4bee1b57ec43716088de |
|
modified:
formatter.py macros.xml matchms_formatter.xml test-data/formatter/test2_threshold_formatting.tsv test-data/formatter/test2_topk_formatting.tsv test-data/similarity/fill.mgf test-data/similarity/fill2.msp test-data/similarity/recetox_gc-ei_ms_20201028.msp |
|
added:
test-data/similarity/scores_test1_out.json test-data/similarity/scores_test2_out.json test-data/similarity/scores_test3_out.json test-data/similarity/scores_test4_out.json test-data/similarity/scores_test5_out.json |
|
removed:
test-data/matches_test2_out.tsv test-data/scores_test2_out.tsv test-data/similarity/fill.msp test-data/similarity/matches_test1_out.tsv test-data/similarity/matches_test3_out.tsv test-data/similarity/matches_test4_out.tsv test-data/similarity/matches_test5_out.tsv test-data/similarity/matches_test6_out.tsv test-data/similarity/matches_test7_out.tsv test-data/similarity/matches_test8_out.tsv test-data/similarity/scores_test1_out.tsv test-data/similarity/scores_test3_out.tsv test-data/similarity/scores_test4_out.tsv test-data/similarity/scores_test5_out.tsv test-data/similarity/scores_test6_out.tsv test-data/similarity/scores_test7_out.tsv test-data/similarity/scores_test8_out.tsv |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 formatter.py --- a/formatter.py Wed Sep 21 15:29:51 2022 +0000 +++ b/formatter.py Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| @@ -1,5 +1,6 @@ import click -from pandas import DataFrame, read_csv, to_numeric +from matchms.importing import scores_from_json +from pandas import DataFrame def create_long_table(data: DataFrame, value_id: str) -> DataFrame: @@ -63,18 +64,36 @@ return filtered -def load_data(scores_filename: str, matches_filename: str) -> DataFrame: +def scores_to_dataframes(scores): + """Unpack scores from matchms.scores into two dataframes of scores and matches. + + Args: + scores (matchms.scores): matchms.scores object. + + Returns: + DataFrame: Scores + DataFrame: Matches + """ + query_names = [spectra.metadata['compound_name'] for spectra in scores.queries] + reference_names = [spectra.metadata['compound_name'] for spectra in scores.references] + + dataframe_scores = DataFrame(data=[entry["score"] for entry in scores.scores], index=reference_names, columns=query_names) + dataframe_matches = DataFrame(data=[entry["matches"] for entry in scores.scores], index=reference_names, columns=query_names) + + return dataframe_scores, dataframe_matches + + +def load_data(scores_filename: str) -> DataFrame: """Load data from filenames and join on compound id. Args: - scores_filename (str): Path to scores table. - matches_filename (str): Path to matches table. + scores_filename (str): Path to json file with serialized scores. Returns: - DataFrame: Joined dataframe on compounds containing scores an matches in long format. + DataFrame: Joined dataframe on compounds containing scores and matches in long format. """ - matches = read_csv(matches_filename, sep="\t", index_col=0, header=0).apply(to_numeric) - scores = read_csv(scores_filename, sep="\t", index_col=0, header=0).apply(to_numeric) + scores = scores_from_json(scores_filename) + scores, matches = scores_to_dataframes(scores) scores_long = create_long_table(scores, 'score') matches_long = create_long_table(matches, 'matches') @@ -85,12 +104,11 @@ @click.group() @click.option('--sf', 'scores_filename', type=click.Path(exists=True), required=True) -@click.option('--mf', 'matches_filename', type=click.Path(exists=True), required=True) @click.option('--o', 'output_filename', type=click.Path(writable=True), required=True) @click.pass_context -def cli(ctx, scores_filename, matches_filename, output_filename): +def cli(ctx, scores_filename, output_filename): ctx.ensure_object(dict) - ctx.obj['data'] = load_data(scores_filename, matches_filename) + ctx.obj['data'] = load_data(scores_filename) pass @@ -111,8 +129,8 @@ return result -@cli.resultcallback() -def write_output(result: DataFrame, scores_filename, matches_filename, output_filename): +@cli.result_callback() +def write_output(result: DataFrame, scores_filename, output_filename): result = result.reset_index().rename(columns={'level_0': 'query', 'compound': 'reference'}) result.to_csv(output_filename, sep="\t", index=False) |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 macros.xml --- a/macros.xml Wed Sep 21 15:29:51 2022 +0000 +++ b/macros.xml Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">0.15.0</token> + <token name="@TOOL_VERSION@">0.17.0</token> <xml name="creator"> <creator> @@ -9,6 +9,11 @@ url="https://github.com/hechth" identifier="0000-0001-6744-996X" /> <person + givenName="Maksym" + familyName="Skoryk" + url="https://github.com/maximskorik" + identifier="0000-0003-2056-8018" /> + <person givenName="Zargham" familyName="Ahmad" url="https://github.com/zargham-ahmad" @@ -19,7 +24,7 @@ name="RECETOX MUNI" /> </creator> </xml> - + <token name="@HELP_matchms@"> <![CDATA[ Documentation @@ -36,29 +41,18 @@ +-----------+---------------+--------+-----------+ Downstream Tools - The outputs are two tsv datasets. One containing the similarity scores and the other number of matched peaks. + The output is a JSON file containing serialized matchMS Scores object. The file can be processed by **matchMS output formatter**. ]]> </token> <token name="@HELP_formatter@"> <![CDATA[ Usage - This tool creates user friendly tables from the data matrices produces by matchms. + This tool creates user friendly tables from the similarity scores produced by **matchMS similarity**. The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. Input Table Format - The tool expects two data matrices with the format as depicted below. - The tool assumes the reference compound labels as row labels and the query labels as column labels (as naturally outputted by matchms). - - +----------+------+------+-----+ - | | C001 | C002 | ... | - +==========+======+======+=====+ - | Perylene | 0.1 | 0.0 | ... | - +----------+------+------+-----+ - | Glycine | 0.5 | 0.34 | ... | - +----------+------+------+-----+ - | ... | ... | ... | ... | - +----------+------+------+-----+ + The tool expects a JSON file containing serialized matchMS Scores object. Output Table Format +----------+-----------+---------+--------+ |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 matchms_formatter.xml --- a/matchms_formatter.xml Wed Sep 21 15:29:51 2022 +0000 +++ b/matchms_formatter.xml Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| @@ -7,9 +7,15 @@ <expand macro="creator"/> <requirements> + <requirement type="package" version="@TOOL_VERSION@">matchms</requirement> <requirement type="package" version="1.1.4">pandas</requirement> <requirement type="package" version="8.0.1">click</requirement> </requirements> + + <environment_variables> + <environment_variable name="MPLCONFIGDIR">\$_GALAXY_JOB_TMP_DIR</environment_variable> + <environment_variable name="XDG_CACHE_HOME">\$_GALAXY_JOB_TMP_DIR</environment_variable> + </environment_variables> <command detect_errors="aggressive"><![CDATA[ sh ${matchms_formatter_cli} @@ -19,7 +25,6 @@ <configfile name="matchms_formatter_cli"> python3 ${__tool_directory__}/formatter.py \ --sf "$scores" \ - --mf "$matches" \ --o "$output" \ $method.selection \ #if $method.selection == "get-thresholded-data" @@ -32,9 +37,7 @@ </configfiles> <inputs> - <param label="Scores Table" name="scores" type="data" format="tsv" help="Scores output table." /> - <param label="Matches Table" name="matches" type="data" format="tsv" help="Scores output table." /> - + <param label="Scores object" name="scores" type="data" format="json" help="MatchMS Scores json file." /> <conditional name="method"> <param name="selection" type="select" label="Formatting method"> @@ -59,53 +62,23 @@ <tests> <test> - <param name="scores" value="scores_test2_out.tsv" ftype="tsv"/> - <param name="matches" value="matches_test2_out.tsv" ftype="tsv"/> + <param name="scores" value="similarity/scores_test2_out.json" ftype="json"/> <param name="selection" value="get-thresholded-data"/> <param name="scores_threshold" value="0.4"/> <param name="matches_threshold" value="2"/> <output name="output" file="formatter/test2_threshold_formatting.tsv" ftype="tsv" - checksum="md5$8929cdac47252da638f066261ffc16b7"/> + checksum="md5$db18b3f3dd5d8dea4db0fc1d59d3db3b"/> </test> <test> - <param name="scores" value="scores_test2_out.tsv" ftype="tsv"/> - <param name="matches" value="matches_test2_out.tsv" ftype="tsv"/> + <param name="scores" value="similarity/scores_test2_out.json" ftype="json"/> <param name="selection" value="get-top-k-data"/> <param name="k" value="3"/> <output name="output" file="formatter/test2_topk_formatting.tsv" ftype="tsv" - checksum="md5$a9186721aa2df2f9dbdef5021aa6bc26"/> + checksum="md5$ff827ec7413acac3d2394330935ace99"/> </test> </tests> <help><![CDATA[ - Usage - This tool creates user friendly tables from the data matrices produces by matchms. - The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. - - Input Table Format - The tool expects two data matrices with the format as depicted below. - The tool assumes the reference compound labels as row labels and the query labels as column labels (as naturally outputted by matchms). - - +----------+------+------+-----+ - | | C001 | C002 | ... | - +==========+======+======+=====+ - | Perylene | 0.1 | 0.0 | ... | - +----------+------+------+-----+ - | Glycine | 0.5 | 0.34 | ... | - +----------+------+------+-----+ - | ... | ... | ... | ... | - +----------+------+------+-----+ - - Output Table Format - +----------+-----------+---------+--------+ - | query | reference | matches | scores | - +==========+===========+=========+========+ - | C001 | Glycine | 6 | 0.5 | - +----------+-----------+---------+--------+ - | C002 | Glycine | 3 | 0.34 | - +----------+-----------+---------+--------+ - | ... | ... | ... | ... | - +----------+-----------+---------+--------+ - + @HELP_formatter@ ]]></help> </tool> |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/formatter/test2_threshold_formatting.tsv --- a/test-data/formatter/test2_threshold_formatting.tsv Wed Sep 21 15:29:51 2022 +0000 +++ b/test-data/formatter/test2_threshold_formatting.tsv Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| @@ -1,19 +1,21 @@ 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 +C038 Temephos 3 0.4479813614745304 +C041 Tebuthiuron 3 0.8149016029858368 +C029 Tebuthiuron 4 0.7578160314442438 +C022 Tebuthiuron 5 0.5445755137228012 +C039 Chloroxuron 5 0.7904224091921885 +C005 Forchlorfenuron 3 0.4718886768467089 +C034 Fenuron 4 0.4133963957082293 +C029 Ametryn 5 0.42431125511334006 +C041 Dimoxystrobin 5 0.8072997046898676 +C029 Dimoxystrobin 4 0.7523284529176055 +C015 Dimoxystrobin 4 0.42066129038267897 +C022 Dimoxystrobin 3 0.41284063372275814 +C005 Dinotefuran 4 0.48748010990419266 +C034 Tebufenpyrad 6 0.49374627461317955 +C120 Tebufenpyrad 4 0.40579598696856434 +C010 Mefenacet 4 0.43004982863660707 +C029 Simetryn 4 0.43277920021386995 +C001 Sulfentrazone 18 0.5628769859493975 +C025 Fuberidazole 6 0.52564792144262 +C002 Fuberidazole 10 0.42228986210263 |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/formatter/test2_topk_formatting.tsv --- a/test-data/formatter/test2_topk_formatting.tsv Wed Sep 21 15:29:51 2022 +0000 +++ b/test-data/formatter/test2_topk_formatting.tsv Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| b"@@ -1,523 +1,154 @@\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\t1.6426994"..b'prodinil\t5\t0.22889204773489977\n+C019\tDimethomorph\t2\t0.1531086374240407\n+C019\tMethabenzthiazuron\t2\t0.12163052809382871\n+C019\tDifenoconazole\t3\t0.11921837741737686\n+C020\tMetaflumizone\t1\t0.23108904445185505\n+C020\tPyraclostrobin\t2\t0.1156909160450248\n+C020\tFlufenacet\t1\t0.09961048597871851\n+C021\tFluoxastrobin\t14\t0.19390172961614233\n+C021\tFenarimol\t11\t0.10371603681379983\n+C021\tDiniconazole\t6\t0.08088792564439248\n+C022\tTebuthiuron\t5\t0.5445755137228012\n+C022\tSpiroxamine_2\t1\t0.5411902751987046\n+C022\tSpiroxamine_1\t1\t0.5316646078580738\n+C023\tImidacloprid\t3\t0.14836980800858451\n+C023\tMandipropamid\t1\t0.11566173860759153\n+C023\t3-Hydroxycarbofuran\t1\t0.11552221933479846\n+C024\tFlonicamid\t4\t0.21759028714740403\n+C024\tImidacloprid\t5\t0.17807908901049269\n+C024\tThiabendazole\t1\t0.11784109029164849\n+C025\tFuberidazole\t6\t0.52564792144262\n+C025\tThiamethoxam\t2\t0.43521398714077664\n+C025\tDinotefuran\t5\t0.2544714861099532\n+C026\tAcibenzolar-S-methyl\t1\t0.27294451049290036\n+C026\tEthofumesate\t2\t0.243921969041657\n+C026\tTricyclazole\t1\t0.21870788794062254\n+C027\tAminocarb_2\t1\t0.14452637381616495\n+C027\tAminocarb_1\t1\t0.14452459002891235\n+C027\tPyriproxyfen\t1\t0.143443143210623\n+C028\tNuarimol\t7\t0.09525157976370839\n+C028\tHydramethylnon\t7\t0.07386760517124663\n+C028\tMevinphos\t2\t0.05351024774800468\n+C029\tTebuthiuron\t4\t0.7578160314442438\n+C029\tDimoxystrobin\t4\t0.7523284529176055\n+C029\tFenoxycarb\t2\t0.7362883237809213\n+C030\tFluoxastrobin\t5\t0.024671788239558207\n+C030\tAzoxystrobin\t3\t0.00805772872563839\n+C030\tImazalil\t1\t0.006118222556281094\n+C031\tThiabendazole\t3\t0.32542772940407816\n+C031\tIndoxacarb\t3\t0.11181300878614284\n+C031\tFenpyroximate\t11\t0.09496750784008315\n+C032\tChloroxuron\t3\t0.23099832140782792\n+C032\tMetaflumizone\t4\t0.15811807538527828\n+C032\tClothianidin\t3\t0.15597953103591186\n+C033\tTriflumizole\t1\t0.12293170145864117\n+C033\tFenoxycarb\t1\t0.03427456690960066\n+C033\tHydramethylnon\t4\t0.02714227769520051\n+C034\tTebufenpyrad\t6\t0.49374627461317955\n+C034\tFenuron\t4\t0.4133963957082293\n+C034\tCarbaryl\t1\t0.3632254452201241\n+C035\tFenarimol\t7\t0.09384407157367812\n+C035\tDiniconazole\t3\t0.0769387737847929\n+C035\tFuralaxyl\t1\t0.06844880759579586\n+C036\tTemephos\t1\t0.18474730701395245\n+C036\tBoscalid\t2\t0.1555080166548933\n+C036\tDifenoconazole\t1\t0.12573965018277433\n+C037\tSpiroxamine_1\t1\t0.17748544814941167\n+C037\tSpiroxamine_2\t1\t0.17459305075844642\n+C037\tPrometon_2\t2\t0.13300447820659206\n+C038\tTemephos\t3\t0.4479813614745304\n+C038\tCyprodinil\t11\t0.38945132482337325\n+C038\tTebufenpyrad\t1\t0.3230268544205335\n+C039\tChloroxuron\t5\t0.7904224091921885\n+C039\tMetaflumizone\t4\t0.20495514559344025\n+C039\tIndoxacarb\t4\t0.06499320980489846\n+C040\tNuarimol\t7\t0.3282707805775684\n+C040\tHydramethylnon\t8\t0.2348918036086256\n+C040\tDimoxystrobin\t3\t0.16614009139106203\n+C041\tTebuthiuron\t3\t0.8149016029858368\n+C041\tDimoxystrobin\t5\t0.8072997046898676\n+C041\tFenoxycarb\t1\t0.7659786346098226\n+C042\tFuberidazole\t2\t0.5857766323253869\n+C042\tTebuthiuron\t2\t0.21955707467985677\n+C042\tFenoxycarb\t1\t0.20659543701873473\n+C043\tBoscalid\t2\t0.06825376275669572\n+C043\tPyrimethanil\t3\t0.057216918628908514\n+C043\tDicrotophos\t1\t0.03384456583647226\n+C045\tBoscalid\t3\t0.1957440269836893\n+C045\tCarfentrazone ethyl\t12\t0.18490605424898302\n+C045\tFipronil\t8\t0.15156444609388484\n+C046\tNuarimol\t4\t0.3305281148374125\n+C046\tMethiocarb\t1\t0.15050994460485362\n+C046\tClothianidin\t2\t0.1485039064562506\n+C047\tMethamidophos\t2\t0.13774763771211443\n+C047\tEthirimol\t3\t0.1034867151296582\n+C047\tDicrotophos\t1\t0.09639598176270271\n+C048\tMethoprotryne\t1\t0.15549799127470398\n+C048\tPrometon_2\t1\t0.10192628653945639\n+C048\tTerbumeton_2\t1\t0.10192628653945639\n+C050\tPropamocarb_1\t1\t0.995253153453804\n+C050\tPropamocarb_2\t1\t0.9951290247583393\n+C050\tThidiazuron\t2\t0.9615972463125247\n+C069\tMetalaxyl\t10\t0.35854283629234446\n+C069\tDiuron\t1\t0.29921097365528254\n+C069\tNeburon\t2\t0.2796612168022523\n+C106\tEthiofencarb\t1\t0.09746429231898772\n+C106\tChlortoluron\t1\t0.05338627217152306\n+C106\tEthirimol\t2\t0.04411148813226952\n+C120\tTebufenpyrad\t4\t0.40579598696856434\n+C120\tFenamidone\t2\t0.206943065684131\n+C120\tIsoproturon\t6\t0.15000239728413484\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/matches_test2_out.tsv --- a/test-data/matches_test2_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,387 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-Perylene_2H12\t0\t0\t2\t0\t1\t0\t0\t1\t0\t0\t0\t0\t2\t0\t0\t3\t0\t0\t0\t1\t0\t0\t1\t0\t0\t1\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\t2\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\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t1\t0\t1\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\t1\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\n-Perylene\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t0\t1\t1\t0\t0\t0\t0\t0\t1\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\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\t1\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\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\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\n-Phenanthrene_2H10\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t2\t0\t1\t0\t0\t0\t0\t1\t2\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\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\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\t0\t0\t1\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\n-Phenanthrene\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t2\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\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\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\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\n-Anthracene\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t2\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Acenaphthylene\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\t0\t0\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Acenaphthene\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t3\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Fluoranthene\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t1\t0\t1\t0\t0\t0\t2\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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\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\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\n-Pyrene\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t2\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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'..b'ph_isomer2\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\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\t0\t0\t0\t0\t0\t1\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Spirodiclofen\t3\t2\t0\t0\t0\t0\t4\t1\t0\t0\t1\t1\t4\t0\t0\t4\t3\t0\t1\t2\t4\t0\t2\t0\t0\t1\t0\t0\t2\t1\t0\t0\t3\t1\t0\t0\t1\t1\t1\t1\t0\t0\t2\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t3\t2\t0\t0\t1\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\t0\t1\t0\t0\t0\t1\t1\t1\t1\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\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\n-Spiromesifen\t1\t1\t0\t1\t0\t0\t2\t2\t0\t1\t1\t0\t2\t1\t0\t5\t0\t0\t0\t1\t3\t0\t3\t4\t0\t1\t2\t1\t2\t1\t0\t0\t1\t7\t0\t0\t2\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t3\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t2\t0\t1\t0\t0\t0\t0\t1\t2\t0\t1\t0\t0\t0\t0\t0\t2\t0\t0\t3\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t1\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\t1\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\n-Spirotetramat\t2\t2\t0\t1\t0\t0\t2\t5\t0\t2\t1\t0\t6\t1\t0\t7\t1\t0\t1\t2\t4\t0\t4\t8\t0\t3\t2\t1\t2\t1\t0\t0\t3\t7\t0\t0\t3\t0\t0\t4\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t3\t0\t0\t3\t0\t0\t3\t0\t0\t1\t0\t0\t1\t0\t0\t3\t1\t3\t0\t0\t0\t0\t0\t2\t2\t3\t0\t1\t0\t0\t1\t0\t0\t3\t0\t2\t3\t2\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t2\t1\t0\t1\t1\t0\t0\t1\t2\t0\t1\t0\t2\t0\t0\t1\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t1\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\n-17-alpha-Ethynylestradiol\t1\t0\t0\t2\t0\t0\t2\t2\t0\t1\t1\t0\t4\t1\t1\t5\t1\t0\t0\t1\t2\t0\t3\t4\t0\t2\t2\t1\t2\t1\t0\t0\t3\t7\t0\t0\t1\t1\t0\t4\t0\t0\t2\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t2\t0\t1\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t1\t0\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t2\t1\t0\t3\t1\t0\t0\t0\t0\t0\t1\t0\t0\t2\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t2\t1\t0\t0\n-Bisphenol A\t0\t0\t0\t0\t0\t0\t1\t1\t0\t1\t0\t0\t1\t0\t0\t3\t1\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t3\t0\t0\t0\t0\t0\t1\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\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t1\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\t0\t0\t0\t0\t0\t1\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\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-4-tert-Octylphenol\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\t1\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\t0\t0\t0\t0\t0\t0\t0\t0\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Estrone\t1\t0\t0\t0\t0\t0\t1\t1\t0\t1\t1\t0\t3\t1\t1\t6\t0\t0\t0\t2\t1\t0\t2\t7\t0\t1\t3\t1\t2\t1\t0\t0\t3\t7\t0\t0\t0\t1\t0\t3\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t1\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t3\t1\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\t1\t0\t0\t1\t1\t0\t1\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\n-17-beta-Estradiol\t2\t0\t0\t0\t0\t0\t4\t2\t0\t1\t1\t0\t2\t0\t1\t4\t0\t0\t0\t0\t1\t0\t4\t4\t0\t0\t0\t1\t1\t0\t1\t0\t1\t6\t0\t0\t1\t1\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t1\t0\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t2\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Progesterone\t2\t3\t0\t2\t0\t0\t3\t3\t0\t2\t2\t0\t4\t2\t1\t6\t1\t0\t0\t2\t2\t0\t4\t9\t0\t4\t3\t1\t5\t2\t1\t0\t3\t6\t0\t0\t3\t0\t2\t4\t0\t0\t2\t0\t1\t0\t0\t0\t0\t1\t0\t1\t0\t1\t1\t1\t1\t1\t2\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t2\t1\t4\t0\t1\t0\t0\t1\t2\t2\t2\t0\t1\t0\t0\t2\t0\t0\t2\t2\t3\t3\t2\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t2\t1\t0\t0\t1\t0\t1\t0\t2\t0\t1\t0\t1\t0\t0\t1\t2\t2\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t2\t0\t0\t0\t2\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t2\t1\t0\t0\n-Testosterone\t1\t1\t0\t1\t1\t0\t0\t2\t0\t1\t1\t0\t4\t1\t1\t5\t0\t0\t0\t1\t2\t0\t3\t7\t0\t2\t2\t1\t4\t1\t0\t0\t3\t3\t0\t0\t1\t0\t1\t2\t0\t0\t3\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t1\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t4\t0\t1\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t2\t0\t0\t2\t2\t3\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t1\t0\t2\t0\t2\t0\t1\t0\t0\t0\t0\t1\t1\t2\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t2\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/scores_test2_out.tsv --- a/test-data/scores_test2_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,387 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-Perylene_2H12\t0.0\t0.0\t0.0005256270959446041\t0.0\t0.03073097535576865\t0.0\t0.0\t6.24557070442715e-05\t0.0\t0.0\t0.0\t0.0\t0.004564716964324221\t0.0\t0.0\t0.01320306660370882\t0.0\t0.0\t0.0\t0.00039214513461787934\t0.0\t0.0\t0.0007918167287744313\t0.0\t0.0\t0.0004447561432835879\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.01405301901669034\t0.0\t0.0\t0.0\t0.0\t0.0\t0.010864712316628123\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\t0.1457986453664692\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.07136533213674005\t0.0\t0.0\t0.0\t0.0\t0.0\t0.008502864326957613\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\t0.008332485011325066\t0.06707997408159612\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.014331972335452477\t0.0\t0.00279044697331512\t0.0\t0.0\t0.0\t0.0\t0.08644538826313945\t0.0\t0.0230223502665467\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.051946183665058966\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\t0.07451431952403162\t0.0\t0.0\t0.0\t0.0\t0.008606424963572753\t0.0\t0.0\t0.0\t0.0\t0.0\t0.029465908012253836\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.06765194944236241\t0.0\t0.0\n-Perylene\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0032741303817077233\t0.0\t0.01059895859620056\t0.0\t0.0\t0.011988179251417755\t0.00444506750394149\t0.0\t0.0\t0.0\t0.0\t0.0\t0.010205422020394999\t0.0\t0.0\t0.07094451588225481\t0.0\t0.0\t0.0012435925952213776\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0028113782310797255\t0.0\t0.0\t0.0015057844692663738\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\t0.015722861787553524\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.04875136828344371\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\t0.02339585450305575\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\t0.07014255094522089\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\n-Phenanthrene_2H10\t0.0024478437470211957\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.04458305878768819\t0.0\t0.0\t0.010556784103056164\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.053243824199748255\t0.0\t0.7408591267092633\t0.0\t0.0\t0.0\t0.0\t0.12202560685242984\t0.04568269717012136\t0.004157278401108382\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\t0.0\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\t0.028649962860904238\t0.0\t0.0391645806143903\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\t0.0\t0.0\t0.008485163950429123\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\t0.004892255878207329\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\t0.027071584755955534\t0.0\t0.0\t0.0\n-Phenanthrene\t0.00561720665430217\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0014924956391185538\t0.12453944133920958\t0.0\t0.08707842241811789'..b'99\t0.0\t0.0\t0.0\t0.05477359359289294\t0.014982137997848576\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.011712224528606202\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n-Progesterone\t0.009204773873174418\t0.00034332000251610846\t0.0\t0.0007924296222333303\t0.0\t0.0\t0.009441153443328694\t0.005947519671344408\t0.0\t0.0005356814581771544\t0.0062158573429365515\t0.0\t0.009417667003961789\t0.009918679539108183\t0.00023339501999512072\t0.02671768716952186\t0.00030790986345821436\t0.0\t0.0\t0.0013743163821902838\t0.01723317359032806\t0.0\t0.031565466787107484\t0.012448459343477094\t0.0\t0.007750527312298496\t0.0070234525583043545\t0.020597611603217006\t0.023913761352649474\t0.011281962106545012\t1.6426994248357484e-05\t0.0\t0.036975166579308195\t0.033662224880288756\t0.0\t0.0\t0.023540677910418212\t0.0\t0.036138976947232074\t0.025424940901129827\t0.0\t0.0\t0.011503400057545196\t0.0\t0.00020822196303031898\t0.0\t0.0\t0.0\t0.0\t0.0014763317286047445\t0.0\t0.0012583838846539634\t0.0\t0.003999037208194656\t0.013710430439412244\t0.001352473025884712\t0.007867754340786993\t0.04052738458771679\t0.010996257146538806\t0.0\t0.0\t0.06835446607134321\t0.0\t0.0\t0.008591363167784043\t0.0\t0.0\t0.0\t0.0\t0.0\t0.007090284250167511\t0.008465564938609326\t0.08040814196887736\t0.0\t0.028294996723359764\t0.0\t0.0\t0.0038398141926578064\t0.16023981186600048\t0.04805946943116568\t0.037035561711554706\t0.0\t0.0005120942309216829\t0.0\t0.0\t0.034941826561919985\t0.0\t0.0\t0.027888357150312005\t0.01258535522221259\t0.03740123828771992\t0.008517825868349588\t0.00913703375472102\t0.0\t0.0\t0.0\t0.0\t0.0\t0.029300775267851735\t0.0\t0.0\t0.0\t0.01295087988307018\t0.0005955124138932553\t0.0\t0.0\t0.0\t0.005304965226057589\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.039134050766579234\t0.27148697274385963\t0.0035271606926311825\t0.0\t0.0\t0.020497841819279862\t0.0\t0.0025113292870849223\t0.0\t0.35008458730475683\t0.0\t0.002239902702309837\t0.0\t0.0054911380358033625\t0.0\t0.0\t0.011672805021412769\t0.025682900399847084\t0.07006608189710377\t0.018632962351792192\t0.0\t0.04153373284622605\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.007867919703105093\t0.0\t0.047481418502903334\t0.0\t0.0\t0.0\t0.10974594417370813\t0.03429165867240808\t0.0\t0.023165391809283516\t0.0\t0.0\t0.0\t0.0002833417563650782\t0.0\t0.0\t0.0\t0.026807362599866824\t0.003975994609085822\t0.0\t0.0\t0.0\t0.0\t0.0\t0.06458445415629567\t0.013061309028202961\t0.0\t0.0\n-Testosterone\t0.009633211930500658\t0.0002486431572929\t0.0\t0.00023222574210458814\t0.0009261428396286391\t0.0\t0.0\t0.00040034384039336243\t0.0\t6.734322542065856e-05\t0.0016889974488375876\t0.0\t0.1780813812315969\t0.007271975837211051\t0.00015349402653421548\t0.027912903539727696\t0.0\t0.0\t0.0\t0.0005797401705402813\t0.01109882605223559\t0.0\t0.024485309434567656\t0.020836980610370613\t0.0\t0.004730656796420955\t0.009055625850088012\t0.017644857519378446\t0.03429748760686159\t0.0031719104702998637\t0.0\t0.0\t0.039580956813763224\t0.008699485073663131\t0.0\t0.0\t0.027921629937492445\t0.0\t0.011883152521337896\t0.004739553677117161\t0.0\t0.0\t0.06041370798509162\t0.0\t0.042697154051077546\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.002871402290315483\t0.02141815638649301\t0.0015186515255164064\t0.006270179831850896\t0.029915893967898583\t0.00688460931497788\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.001333543171051696\t0.0\t0.08702752210600659\t0.0\t0.03171198034450119\t0.0\t0.0\t0.0\t0.0\t0.000766019375887316\t0.010813507002141582\t0.0\t0.0\t0.0\t0.0\t0.004200894168035819\t0.0\t0.0\t0.02349484368553467\t0.01816654272894712\t0.0633986728469274\t0.00859117181156952\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.11646566920503162\t0.0\t0.0\t0.0\t0.0\t0.0031342530947578136\t0.0\t0.15489171142643712\t0.0\t0.013048242174815912\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.001658310433454475\t0.03949452321180806\t0.0\t0.0\t0.0\t0.021990926351807643\t0.0\t0.13014922112429483\t0.0\t0.18331721895001493\t0.0\t0.0014411200837741657\t0.0\t0.0\t0.0\t0.0\t0.01092105341354284\t0.009432436710872112\t0.06421886680272976\t0.025882956568067213\t0.0\t0.03618383380922253\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0006655628265325035\t0.0\t0.026485058850513152\t0.0\t0.0\t0.0\t0.10783284756046711\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\t0.12344754627650135\t0.0\t0.0\t0.0\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/fill.mgf --- a/test-data/similarity/fill.mgf Wed Sep 21 15:29:51 2022 +0000 +++ b/test-data/similarity/fill.mgf Tue Oct 18 11:02:18 2022 +0000 |
| b |
| b'@@ -232,2282 +232,3 @@\n 1088.6773 21466528.0 \n 1089.682 9948820.0 \n END IONS\n-\n-BEGIN IONS\n-NAME=C007\n-IONMODE=Negative\n-RETENTIONTIME=568.2\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=15\n-186.0063 3083451.0 \n-188.0007 52041531.0 \n-189.0039 2523814.0 \n-221.2257 2567396.0 \n-222.6244 3385929.0 \n-229.0269 867587.0 \n-233.1437 3922399.0 \n-234.1324 59050456.0 \n-239.2372 26344305.0 \n-240.2407 4459744.0 \n-357.238 7379522.0 \n-358.2442 106872298.0 \n-426.2308 5286033.0 \n-477.2519 11827163.0 \n-585.9028 8902947.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C008\n-IONMODE=Negative\n-RETENTIONTIME=429.17\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=15\n-115.0544 5827739.0 \n-201.0585 12214676.0 \n-236.1231 1734151.0 \n-256.26 2558551.0 \n-286.1443 678064374.0 \n-287.1479 122889402.0 \n-308.126 22425844.0 \n-309.1297 4382098.0 \n-376.2598 104678013.0 \n-377.263 22500000.0 \n-393.2867 29696724.0 \n-398.2416 23513763.0 \n-444.2974 1144591.0 \n-475.3648 10668083.0 \n-593.2789 15955209.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C009\n-IONMODE=Negative\n-RETENTIONTIME=456.73\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=14\n-130.1826 3436249.0 \n-278.6264 17428500.0 \n-287.6336 113569471.0 \n-335.1682 10461098.0 \n-520.3407 5225209356.0 \n-521.3439 1495548391.0 \n-539.2937 5768815.0 \n-806.9648 10540710.0 \n-807.9689 5556917.0 \n-997.6248 14800316.0 \n-1021.6269 12502966.0 \n-1039.675 296334239.0 \n-1040.6772 169704741.0 \n-1067.6364 10969869.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C010\n-IONMODE=Negative\n-RETENTIONTIME=438.79\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=13\n-183.0814 2981313.0 \n-282.1334 7996578.0 \n-298.6263 5761949.0 \n-381.2584 6633225.0 \n-468.3091 298660480.0 \n-469.3122 74605200.0 \n-470.3144 10513291.0 \n-490.2906 10495863.0 \n-491.2968 2431955.0 \n-492.3091 14962230.0 \n-500.2783 12422814.0 \n-501.282 3263594.0 \n-564.3067 4795194.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C011\n-IONMODE=Negative\n-RETENTIONTIME=465.31\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=13\n-125.0 16887384.0 \n-184.0736 110532874.0 \n-300.6409 12001615.0 \n-504.3095 29428619.0 \n-505.3163 6772098.0 \n-528.3083 30967171.0 \n-529.3094 8108676.0 \n-546.3555 383799553.0 \n-547.3446 131983322.0 \n-782.9657 2439709.0 \n-1041.6834 90837006.0 \n-1042.6858 34768516.0 \n-1066.6536 18333740.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C012\n-IONMODE=Negative\n-RETENTIONTIME=39.22\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=11\n-96.9225 62967962.0 \n-154.8822 2030207.0 \n-170.8763 4123908.0 \n-212.8395 8994833.0 \n-272.7962 13679316.0 \n-288.779 8191056.0 \n-290.7977 4568865.0 \n-404.6892 8814347.0 \n-420.6603 3664599.0 \n-422.7095 4562755.0 \n-480.6509 3562470.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C013\n-IONMODE=Negative\n-RETENTIONTIME=39.48\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=11\n-122.0613 1727162.0 \n-169.0486 13872724.0 \n-203.0531 167631100.0 \n-226.0764 9468969.0 \n-227.0272 16535154.0 \n-249.0624 25609635.0 \n-250.0554 3024291.0 \n-264.9601 15156116.0 \n-389.1367 13765849.0 \n-506.6274 6372061.0 \n-726.5993 1311674.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C014\n-IONMODE=Negative\n-RETENTIONTIME=39.33\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=11\n-176.0633 15979877.0 \n-210.0505 15449502.0 \n-268.0083 1320856.0 \n-332.7687 6016647.0 \n-390.7218 11447541.0 \n-402.7508 6210443.0 \n-444.6803 4780956.0 \n-448.6698 9824962.0 \n-452.7387 5475678.0 \n-564.5853 3917503.0 \n-632.5996 1288164.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C015\n-IONMODE=Negative\n-RETENTIONTIME=458.34\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=11\n-133.0392 2377532.0 \n-544.3404 1225750896.0 \n-545.3439 374466023.0 \n-559.3 18421012.0 \n-570.3554 115918953.0 \n-571.3534 37301377.0 \n-592.3319 1860147.0 \n-818.9649 6824176.0 \n-1063.6731 134466308.0 \n-1064.6791 79612422.0 \n-1065.6812 34277415.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C016\n-IONMODE=Negative\n-RETENTIONTIME=38.05\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=10\n-117.0558 8912239.0 \n-123.0133 6506577.0 \n-125.9853 20256452.0 \n-128.0168 3493680.0 \n-152.0216 58787867.0 \n-154.0796 17471055.0 \n-200.0631 54989442.0 \n-214.0165 5828884.0 \n-225.'..b'TRUMTYPE=Centroid\n-NUM PEAKS=2\n-328.2481 11119434.0 \n-329.2519 2068394.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C152\n-IONMODE=Negative\n-RETENTIONTIME=385.78\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-409.1497 1369551.0 \n-427.1607 2275086.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C153\n-IONMODE=Negative\n-RETENTIONTIME=401.39\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-107.0557 2271180.0 \n-197.1612 1286942.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C154\n-IONMODE=Negative\n-RETENTIONTIME=388.72\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-239.1276 1743749.0 \n-286.9585 1645545.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C155\n-IONMODE=Negative\n-RETENTIONTIME=373.67\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-507.1617 6285930.0 \n-508.1657 1535734.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C156\n-IONMODE=Negative\n-RETENTIONTIME=378.37\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-257.2254 3302868.0 \n-777.6928 4522421.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C157\n-IONMODE=Negative\n-RETENTIONTIME=473.08\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-267.6425 11780168.0 \n-534.2949 13399261.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C158\n-IONMODE=Negative\n-RETENTIONTIME=508.15\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-380.2992 5790633.0 \n-423.2518 1386850.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C159\n-IONMODE=Negative\n-RETENTIONTIME=471.89\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-304.2357 21716257.0 \n-306.1523 8327492.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C160\n-IONMODE=Negative\n-RETENTIONTIME=465.45\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-193.1239 1274413.0 \n-295.1974 20379534.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C161\n-IONMODE=Negative\n-RETENTIONTIME=488.7\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-667.4214 3075774.0 \n-1189.7766 2040172.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C162\n-IONMODE=Negative\n-RETENTIONTIME=471.97\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-316.6601 7221684.0 \n-393.2201 8389493.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C163\n-IONMODE=Negative\n-RETENTIONTIME=465.16\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-422.3267 4962906.0 \n-431.3157 12163271.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C164\n-IONMODE=Negative\n-RETENTIONTIME=474.29\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-239.1779 8236995.0 \n-398.3268 11918127.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C165\n-IONMODE=Negative\n-RETENTIONTIME=477.74\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-249.1858 1576729.0 \n-307.15 1941191.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C166\n-IONMODE=Negative\n-RETENTIONTIME=494.51\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-355.2846 54372680.0 \n-373.2951 6108864.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C167\n-IONMODE=Negative\n-RETENTIONTIME=497.67\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-474.3486 2732000.0 \n-649.4483 2434649.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C168\n-IONMODE=Negative\n-RETENTIONTIME=498.02\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-459.2569 3550909.0 \n-539.4163 5285541.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C169\n-IONMODE=Negative\n-RETENTIONTIME=492.45\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-732.5452 4526953.0 \n-733.5465 1043642.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C170\n-IONMODE=Negative\n-RETENTIONTIME=497.3\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-450.3586 4210116.0 \n-451.3631 6446370.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C171\n-IONMODE=Negative\n-RETENTIONTIME=467.81\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-185.0776 5067455.0 \n-200.203 1398415.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C172\n-IONMODE=Negative\n-RETENTIONTIME=457.02\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-263.2347 3933284.0 \n-615.2633 1132491.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C173\n-IONMODE=Negative\n-RETENTIONTIME=443.89\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-370.2956 41596161.0 \n-371.304 9966707.0 \n-END IONS\n-\n-BEGIN IONS\n-NAME=C174\n-IONMODE=Negative\n-RETENTIONTIME=438.81\n-RETENTIONINDEX=\n-SPECTRUMTYPE=Centroid\n-NUM PEAKS=2\n-330.2563 5274387.0 \n-579.2938 6044865.0 \n-END IONS\n-\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/fill.msp --- a/test-data/similarity/fill.msp Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,2165 +0,0 @@\n-NAME:C001\n-IONMODE:Negative\n-RETENTIONTIME:38.74\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:57\n-216.9205 32607700\n-256.8215 31377637\n-175.0641 26780143\n-206.9034 26130980\n-254.8252 23747536\n-198.8647 21688594\n-196.8658 21390430\n-372.7383 19374863\n-258.8237 15532799\n-382.8218 12815572\n-488.6825 12267966\n-392.7685 10913351\n-316.7777 10734168\n-440.7322 10603010\n-138.9121 10186226\n-312.7841 10051801\n-434.7287 9943329\n-266.8652 9805546\n-370.7418 9765463\n-450.7016 8762673\n-324.9549 8619910\n-428.7834 8554675\n-384.8177 8311500\n-442.7401 8271752\n-200.8848 7742528\n-492.744 7662344\n-494.8953 7188793\n-546.6093 7177067\n-498.8794 6811405\n-500.8484 6520691\n-322.8157 6317648\n-350.9875 6150799\n-550.6949 6104789\n-426.7772 5431633\n-566.5977 5171811\n-510.763 4989757\n-486.7743 4886062\n-460.7076 4528973\n-484.7242 4273989\n-518.7415 4243468\n-334.849 4178412\n-413.2664 3965867\n-436.8161 3705247\n-502.7832 3567833\n-342.8093 3285552\n-366.8281 3253770\n-306.9914 3169316\n-268.8537 3090354\n-800.4451 2792137\n-186.1095 2675456\n-234.0134 2550129\n-462.7862 2123666\n-349.9455 2050695\n-612.6927 2005587\n-676.6436 1982714\n-351.941 1965882\n-148.9337 1008656\n-\n-NAME:C002\n-IONMODE:Negative\n-RETENTIONTIME:520.25\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:35\n-525.375 1073323842\n-310.1623 295359836\n-526.3783 181668883\n-1047.7378 150394804\n-551.3321 111616808\n-1048.7399 90978863\n-289.6491 46498377\n-312.0296 38757284\n-1075.1968 33352763\n-1049.7432 29946438\n-552.3348 28340614\n-813.5403 25060147\n-527.3812 23642795\n-309.1649 18045974\n-301.1565 15185412\n-311.1658 13124727\n-330.6757 12666597\n-624.296 11790213\n-1076.2004 10417953\n-578.2905 7578406\n-562.3269 7538206\n-1050.7453 6807767\n-267.2688 6103973\n-814.5336 5865975\n-1069.7158 5074652\n-619.3008 4742103\n-1216.8041 4439324\n-1206.3127 3738816\n-1217.807 3565334\n-1074.1979 3402288\n-553.3314 2609936\n-955.1171 2322927\n-1101.6535 2023916\n-131.1733 1971789\n-279.0196 1946255\n-\n-NAME:C003\n-IONMODE:Negative\n-RETENTIONTIME:483.67\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:26\n-522.3565 4089569222\n-523.354 1201714423\n-288.6414 202172046\n-1043.7028 144351468\n-1044.7068 83271854\n-549.3267 63300808\n-279.6362 29849749\n-1045.706 27998321\n-1058.1594 20718345\n-1071.1639 15461047\n-378.2093 15309961\n-796.9808 13576738\n-809.9883 12596682\n-265.2529 11366224\n-280.6546 8848921\n-576.2749 7386007\n-1059.1626 6608764\n-810.9916 6601055\n-1046.7131 6505178\n-797.9841 6368973\n-1072.1671 5096642\n-625.4543 4040374\n-379.1966 2902366\n-577.3074 2354251\n-617.2778 2323470\n-266.2564 1420444\n-\n-NAME:C004\n-IONMODE:Negative\n-RETENTIONTIME:473.48\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:24\n-496.34 12577588056\n-497.3442 3337125302\n-991.6726 1420557258\n-992.6749 763118028\n-498.3462 532285213\n-993.6787 239161906\n-296.147 190395687\n-1017.6897 168186952\n-482.3247 145772322\n-1018.6656 120599518\n-499.3493 68176083\n-1019.6555 57647644\n-994.6801 53549573\n-770.964 49250157\n-483.3283 36245876\n-275.6336 28001849\n-771.9675 22666873\n-1020.6591 12469103\n-783.9721 9839299\n-949.6233 8009033\n-124.1405 6517662\n-950.6274 3674694\n-784.9749 3622908\n-170.2437 1237313\n-\n-NAME:C005\n-IONMODE:Negative\n-RETENTIONTIME:41.72\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:20\n-337.0623 88672453\n-359.0443 48435582\n-353.0361 37061354\n-375.018 29159485\n-218.1386 14009249\n-417.0027 13822994\n-381.0261 13522755\n-438.9851 11307111\n-396.9999 10317665\n-454.9592 9820452\n-432.9764 9779399\n-338.0654 8770055\n-360.0459 5025128\n-418.9966 4386311\n-512.8989 4072570\n-456.9603 3774845\n-470.9263 3632486\n-572.871 3485486\n-440.9796 3364168\n-376.0216 2740193\n-\n-NAME:C006\n-IONMODE:Negative\n-RETENTIONTIME:452.08\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:19\n-494.3249 803829845\n-495.3278 207959661\n-542.3239 193323900\n-543.3276 55501736\n-1087.6715 34676828\n-516.3076 24092471\n-274.6257 21694276\n-1088.6773 21466528\n-1001.658 11852076\n-1089.682 9948820\n-290.6256 9704443\n-1061.6562 9417442\n-987.6411 7453650\n-1037.6578 7076912\n-1062.6592 5657208\n-484.3311 5283943\n-265.6196 '..b'5.2288 1932289\n-\n-NAME:C147\n-IONMODE:Negative\n-RETENTIONTIME:563.22\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-282.2792 241362345\n-256.2615 19433189\n-\n-NAME:C148\n-IONMODE:Negative\n-RETENTIONTIME:548.47\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-305.2468 9633582\n-329.249 5814756\n-\n-NAME:C149\n-IONMODE:Negative\n-RETENTIONTIME:350.93\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-130.0643 7419216\n-190.0865 4433780\n-\n-NAME:C150\n-IONMODE:Negative\n-RETENTIONTIME:365.37\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-490.2083 5275418\n-465.1226 1763287\n-\n-NAME:C151\n-IONMODE:Negative\n-RETENTIONTIME:394.87\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-328.2481 11119434\n-329.2519 2068394\n-\n-NAME:C152\n-IONMODE:Negative\n-RETENTIONTIME:385.78\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-427.1607 2275086\n-409.1497 1369551\n-\n-NAME:C153\n-IONMODE:Negative\n-RETENTIONTIME:401.39\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-107.0557 2271180\n-197.1612 1286942\n-\n-NAME:C154\n-IONMODE:Negative\n-RETENTIONTIME:388.72\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-239.1276 1743749\n-286.9585 1645545\n-\n-NAME:C155\n-IONMODE:Negative\n-RETENTIONTIME:373.67\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-507.1617 6285930\n-508.1657 1535734\n-\n-NAME:C156\n-IONMODE:Negative\n-RETENTIONTIME:378.37\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-777.6928 4522421\n-257.2254 3302868\n-\n-NAME:C157\n-IONMODE:Negative\n-RETENTIONTIME:473.08\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-534.2949 13399261\n-267.6425 11780168\n-\n-NAME:C158\n-IONMODE:Negative\n-RETENTIONTIME:508.15\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-380.2992 5790633\n-423.2518 1386850\n-\n-NAME:C159\n-IONMODE:Negative\n-RETENTIONTIME:471.89\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-304.2357 21716257\n-306.1523 8327492\n-\n-NAME:C160\n-IONMODE:Negative\n-RETENTIONTIME:465.45\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-295.1974 20379534\n-193.1239 1274413\n-\n-NAME:C161\n-IONMODE:Negative\n-RETENTIONTIME:488.7\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-667.4214 3075774\n-1189.7766 2040172\n-\n-NAME:C162\n-IONMODE:Negative\n-RETENTIONTIME:471.97\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-393.2201 8389493\n-316.6601 7221684\n-\n-NAME:C163\n-IONMODE:Negative\n-RETENTIONTIME:465.16\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-431.3157 12163271\n-422.3267 4962906\n-\n-NAME:C164\n-IONMODE:Negative\n-RETENTIONTIME:474.29\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-398.3268 11918127\n-239.1779 8236995\n-\n-NAME:C165\n-IONMODE:Negative\n-RETENTIONTIME:477.74\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-307.15 1941191\n-249.1858 1576729\n-\n-NAME:C166\n-IONMODE:Negative\n-RETENTIONTIME:494.51\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-355.2846 54372680\n-373.2951 6108864\n-\n-NAME:C167\n-IONMODE:Negative\n-RETENTIONTIME:497.67\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-474.3486 2732000\n-649.4483 2434649\n-\n-NAME:C168\n-IONMODE:Negative\n-RETENTIONTIME:498.02\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-539.4163 5285541\n-459.2569 3550909\n-\n-NAME:C169\n-IONMODE:Negative\n-RETENTIONTIME:492.45\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-732.5452 4526953\n-733.5465 1043642\n-\n-NAME:C170\n-IONMODE:Negative\n-RETENTIONTIME:497.3\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-451.3631 6446370\n-450.3586 4210116\n-\n-NAME:C171\n-IONMODE:Negative\n-RETENTIONTIME:467.81\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-185.0776 5067455\n-200.203 1398415\n-\n-NAME:C172\n-IONMODE:Negative\n-RETENTIONTIME:457.02\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-263.2347 3933284\n-615.2633 1132491\n-\n-NAME:C173\n-IONMODE:Negative\n-RETENTIONTIME:443.89\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-370.2956 41596161\n-371.304 9966707\n-\n-NAME:C174\n-IONMODE:Negative\n-RETENTIONTIME:438.81\n-RETENTIONINDEX:\n-SPECTRUMTYPE:Centroid\n-Num Peaks:2\n-579.2938 6044865\n-330.2563 5274387\n-\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/fill2.msp --- a/test-data/similarity/fill2.msp Wed Sep 21 15:29:51 2022 +0000 +++ b/test-data/similarity/fill2.msp Tue Oct 18 11:02:18 2022 +0000 |
| b |
| b'@@ -1,3 +1,630 @@\n+\n+NAME: C019\n+IONMODE: Negative\n+SPECTRUMTYPE: Centroid\n+RETENTIONTIME: 688.11\n+RETENTIONINDEX: 4135.446429\n+NUM PEAKS: 45\n+70.261357375322 1769331.0\n+82.0777101637279 1721684.0\n+92.0256956423549 1063403.0\n+104.057597689888 2564581.0\n+106.07773010104 1697865.0\n+118.073139793174 3070732.0\n+135.080430341161 1465718.0\n+144.946939559008 1208427.0\n+145.046705119092 2856482.0\n+164.985419247789 16217649.0\n+179.033979756352 10865004.0\n+180.980322946522 4830502.0\n+191.070496682473 3188459.0\n+192.078428243192 3993484.0\n+194.04893073403 5942766.0\n+195.046783458568 4544081.0\n+211.026857856803 2083491.0\n+213.039588698474 3950087.0\n+213.998834302427 1664182.0\n+248.988380501455 23053112.0\n+251.037178293 10860752.0\n+265.054817014529 3722747.0\n+265.089588392487 3283162.0\n+283.099929585291 13668779.0\n+313.053040045895 8388200.0\n+329.031653006854 6682061.0\n+341.157248840923 18181095.0\n+385.022947628725 6484159.0\n+399.075287615392 4270821.0\n+401.053681557414 30562249.0\n+401.124275228471 4559258.0\n+403.051400482668 5874830.0\n+415.106669687654 54985895.0\n+416.107049345269 18386437.0\n+417.104122333661 8837789.0\n+476.073864807294 4515967.0\n+489.124198650628 43332063.0\n+535.10922525834 9870959.0\n+536.110887614382 4207959.0\n+550.163296442538 12203065.0\n+551.161445828019 6205283.0\n+564.146181690587 6031009.0\n+609.130287444605 3608658.0\n+623.183150220198 13681871.0\n+638.166995588673 2404616.0\n+\n+NAME: C008\n+IONMODE: Negative\n+SPECTRUMTYPE: Centroid\n+RETENTIONTIME: 383.25\n+RETENTIONINDEX: 2436.111111\n+NUM PEAKS: 102\n+78.7781680742475 2556976.0\n+82.0287864194648 8611959.0\n+85.0104542195255 4745054.0\n+92.0495708428228 5241931.0\n+95.0491933558967 2316015.0\n+96.0078464060989 4720367.0\n+99.0260585452107 42333146.0\n+100.025652771381 2210104.0\n+100.029460129111 1981052.0\n+101.005418898448 6144105.0\n+101.02272083003 3343084.0\n+106.894747495922 3789804.0\n+108.892716700199 4700928.0\n+108.910416566696 4697413.0\n+110.908317235236 3641673.0\n+111.026121150586 7898189.0\n+113.034483087363 1496932.0\n+116.02876233702 10183471.0\n+119.015881013881 1977959.0\n+120.04434550515 4465533.0\n+125.034561908395 2616569.0\n+125.041780188163 5642602.0\n+126.036944910833 5772477.0\n+128.076372883456 5931740.0\n+136.941645253989 15500747.0\n+138.000329453771 4425123.0\n+138.939672935419 14601520.0\n+140.065140977456 18496952.0\n+142.044407303719 9098154.0\n+144.053483905356 7606120.0\n+145.067857890803 7879741.0\n+148.039287263976 7328850.0\n+153.036553916572 14858551.0\n+153.047854996355 18125030.0\n+156.059954180827 5934059.0\n+159.065697727649 7272776.0\n+167.06348032557 99885797.0\n+168.047501694808 12449580.0\n+168.068381413815 19985484.0\n+169.042872715042 111801595.0\n+170.045964437299 9501453.0\n+170.069851541155 17765150.0\n+171.039411915043 2980892.0\n+171.04718236227 9542984.0\n+177.039637442155 5983921.0\n+181.042632909891 3502669.0\n+183.058412555312 14609802.0\n+184.090614336983 12693765.0\n+185.073952424469 56878550.0\n+187.05314814224 24897096.0\n+187.070922888834 7169841.0\n+196.065548645302 32801154.0\n+201.076259513554 6881178.0\n+202.082996186392 9963473.0\n+203.091832141757 11700196.0\n+209.037561708176 19568054.0\n+215.091944217113 45540404.0\n+222.057912826487 2321839.0\n+224.061333736415 316557240.0\n+225.065854975194 19218426.0\n+226.057739905584 '..b'-537.108203290775 2083922.0\n-639.163320546658 1667646.0\n-\n-NAME: C054\n-IONMODE: Negative\n-SPECTRUMTYPE: Centroid\n-RETENTIONTIME: 687.37\n-RETENTIONINDEX: 4133.244048\n-NUM PEAKS: 24\n-88.987346245026 1186166.0\n-105.065429760759 3295402.0\n-135.062506582903 9834654.0\n-176.985221859239 10892050.0\n-191.00079976571 20303795.0\n-193.049676903945 31852285.0\n-207.032249954825 118784503.0\n-207.101729599246 31783475.0\n-211.060284722898 40766117.0\n-223.063767336705 22150396.0\n-225.05913049841 3018417.0\n-234.972703586346 1989866.0\n-266.999139053353 60229857.0\n-267.998244494498 14358288.0\n-324.986289945575 15633032.0\n-326.965482601009 6628731.0\n-327.105042463348 20521100.0\n-341.017202899166 38106486.0\n-342.017560119586 9402585.0\n-355.069651378091 43963691.0\n-356.069656449758 14891739.0\n-359.027869249217 19947604.0\n-400.984556846997 4570748.0\n-415.036378614299 8092242.0\n-\n NAME: C018\n IONMODE: Negative\n SPECTRUMTYPE: Centroid\n@@ -5017,35 +3066,6 @@\n 637.164550513183 3866368.0\n 698.205944560218 1919968.0\n \n-NAME: C065\n-IONMODE: Negative\n-SPECTRUMTYPE: Centroid\n-RETENTIONTIME: 687.85\n-RETENTIONINDEX: 4134.672619\n-NUM PEAKS: 22\n-149.078050198602 13785551.0\n-179.001079202526 15895715.0\n-191.037450977787 6425748.0\n-208.031533225641 50206470.0\n-209.047732156056 2402702.0\n-224.063049376575 5028073.0\n-237.079282533047 3254126.0\n-249.987809880519 7068049.0\n-250.967699771612 4666725.0\n-250.985590439413 4155732.0\n-251.00396611366 4712547.0\n-252.983678728064 24136227.0\n-267.016209949758 5864415.0\n-283.063228005498 1245664.0\n-285.04434812945 5580645.0\n-285.079068565003 8168809.0\n-323.006809434282 4228442.0\n-342.088126205946 12649128.0\n-343.014343300482 13057700.0\n-343.066328014548 11668807.0\n-344.014693258176 2143320.0\n-400.005631091464 1275209.0\n-\n NAME: C020\n IONMODE: Negative\n SPECTRUMTYPE: Centroid\n@@ -5095,56 +3115,3 @@\n 610.132183060405 1997085.0\n 625.181479977537 3872339.0\n 697.202597429349 2820429.0\n-\n-NAME: C019\n-IONMODE: Negative\n-SPECTRUMTYPE: Centroid\n-RETENTIONTIME: 688.11\n-RETENTIONINDEX: 4135.446429\n-NUM PEAKS: 45\n-70.261357375322 1769331.0\n-82.0777101637279 1721684.0\n-92.0256956423549 1063403.0\n-104.057597689888 2564581.0\n-106.07773010104 1697865.0\n-118.073139793174 3070732.0\n-135.080430341161 1465718.0\n-144.946939559008 1208427.0\n-145.046705119092 2856482.0\n-164.985419247789 16217649.0\n-179.033979756352 10865004.0\n-180.980322946522 4830502.0\n-191.070496682473 3188459.0\n-192.078428243192 3993484.0\n-194.04893073403 5942766.0\n-195.046783458568 4544081.0\n-211.026857856803 2083491.0\n-213.039588698474 3950087.0\n-213.998834302427 1664182.0\n-248.988380501455 23053112.0\n-251.037178293 10860752.0\n-265.054817014529 3722747.0\n-265.089588392487 3283162.0\n-283.099929585291 13668779.0\n-313.053040045895 8388200.0\n-329.031653006854 6682061.0\n-341.157248840923 18181095.0\n-385.022947628725 6484159.0\n-399.075287615392 4270821.0\n-401.053681557414 30562249.0\n-401.124275228471 4559258.0\n-403.051400482668 5874830.0\n-415.106669687654 54985895.0\n-416.107049345269 18386437.0\n-417.104122333661 8837789.0\n-476.073864807294 4515967.0\n-489.124198650628 43332063.0\n-535.10922525834 9870959.0\n-536.110887614382 4207959.0\n-550.163296442538 12203065.0\n-551.161445828019 6205283.0\n-564.146181690587 6031009.0\n-609.130287444605 3608658.0\n-623.183150220198 13681871.0\n-638.166995588673 2404616.0\n-\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/matches_test1_out.tsv --- a/test-data/similarity/matches_test1_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,175 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-C001\t57\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\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\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\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\n-C002\t0\t35\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\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\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\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\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\t0\t0\t0\n-C003\t0\t0\t26\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\t0\t0\t0\t0\t0\t0\t0\t0\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C004\t0\t0\t0\t24\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\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\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\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\t0\t0\t0\t0\t0\t0\n-C005\t0\t0\t0\t0\t20\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C006\t0\t0\t0\t0\t0\t19\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\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\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\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\t0\t0\t0\t0\n-C007\t0\t0\t0\t0\t0\t0\t15\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\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\t2\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\t0\t0\t0\t0\t0\t1\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\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C008\t0\t1\t0\t0\t0\t0\t0\t15\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\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\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\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\t2\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\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C009\t0\t0\t0\t0\t0\t0\t0\t0\t14\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\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\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\t'..b'\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\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C164\t0\t0\t0\t0\t0\t0\t1\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\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\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\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\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C165\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\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\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\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\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C166\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\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\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\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\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\n-C167\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\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\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\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\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\n-C168\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\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\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\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\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\n-C169\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\n-C170\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\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\n-C171\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\n-C172\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\n-C173\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\t0\t1\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\n-C174\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/matches_test3_out.tsv --- a/test-data/similarity/matches_test3_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,387 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-Perylene_2H12\t0\t0\t2\t0\t1\t0\t0\t1\t0\t0\t0\t0\t2\t0\t0\t3\t0\t0\t0\t1\t0\t0\t1\t0\t0\t1\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\t2\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\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t1\t0\t1\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\t1\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\n-Perylene\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t0\t1\t1\t0\t0\t0\t0\t0\t1\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\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\t1\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\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\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\n-Phenanthrene_2H10\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t2\t0\t1\t0\t0\t0\t0\t1\t2\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\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\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\t0\t0\t1\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\n-Phenanthrene\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t2\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\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\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\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\n-Anthracene\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t2\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Acenaphthylene\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\t0\t0\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Acenaphthene\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t3\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Fluoranthene\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t1\t0\t1\t0\t0\t0\t2\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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\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\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\n-Pyrene\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t2\t1\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\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'..b'ph_isomer2\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\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\t0\t0\t0\t0\t0\t1\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Spirodiclofen\t3\t2\t0\t0\t0\t0\t4\t1\t0\t0\t1\t1\t4\t0\t0\t4\t3\t0\t1\t2\t4\t0\t2\t0\t0\t1\t0\t0\t2\t1\t0\t0\t3\t1\t0\t0\t1\t1\t1\t1\t0\t0\t2\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t3\t2\t0\t0\t1\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\t0\t1\t0\t0\t0\t1\t1\t1\t1\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\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\n-Spiromesifen\t1\t1\t0\t1\t0\t0\t2\t2\t0\t1\t1\t0\t2\t1\t0\t5\t0\t0\t0\t1\t3\t0\t3\t4\t0\t1\t2\t1\t2\t1\t0\t0\t1\t7\t0\t0\t2\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t3\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t2\t0\t1\t0\t0\t0\t0\t1\t2\t0\t1\t0\t0\t0\t0\t0\t2\t0\t0\t3\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t1\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\t1\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\n-Spirotetramat\t2\t2\t0\t1\t0\t0\t2\t5\t0\t2\t1\t0\t6\t1\t0\t7\t1\t0\t1\t2\t4\t0\t4\t8\t0\t3\t2\t1\t2\t1\t0\t0\t3\t7\t0\t0\t3\t0\t0\t4\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t3\t0\t0\t3\t0\t0\t3\t0\t0\t1\t0\t0\t1\t0\t0\t3\t1\t3\t0\t0\t0\t0\t0\t2\t2\t3\t0\t1\t0\t0\t1\t0\t0\t3\t0\t2\t3\t2\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t2\t1\t0\t1\t1\t0\t0\t1\t2\t0\t1\t0\t2\t0\t0\t1\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t1\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\n-17-alpha-Ethynylestradiol\t1\t0\t0\t2\t0\t0\t2\t2\t0\t1\t1\t0\t4\t1\t1\t5\t1\t0\t0\t1\t2\t0\t3\t4\t0\t2\t2\t1\t2\t1\t0\t0\t3\t7\t0\t0\t1\t1\t0\t4\t0\t0\t2\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t2\t0\t1\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t1\t0\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t2\t1\t0\t3\t1\t0\t0\t0\t0\t0\t1\t0\t0\t2\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t2\t1\t0\t0\n-Bisphenol A\t0\t0\t0\t0\t0\t0\t1\t1\t0\t1\t0\t0\t1\t0\t0\t3\t1\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t3\t0\t0\t0\t0\t0\t1\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\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t1\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\t0\t0\t0\t0\t0\t1\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\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-4-tert-Octylphenol\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\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\t1\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\t0\t0\t0\t0\t0\t0\t0\t0\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Estrone\t1\t0\t0\t0\t0\t0\t1\t1\t0\t1\t1\t0\t3\t1\t1\t6\t0\t0\t0\t2\t1\t0\t2\t7\t0\t1\t3\t1\t2\t1\t0\t0\t3\t7\t0\t0\t0\t1\t0\t3\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t1\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t3\t1\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\t1\t0\t0\t1\t1\t0\t1\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\n-17-beta-Estradiol\t2\t0\t0\t0\t0\t0\t4\t2\t0\t1\t1\t0\t2\t0\t1\t4\t0\t0\t0\t0\t1\t0\t4\t4\t0\t0\t0\t1\t1\t0\t1\t0\t1\t6\t0\t0\t1\t1\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t3\t0\t1\t0\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t2\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t2\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Progesterone\t2\t3\t0\t2\t0\t0\t3\t3\t0\t2\t2\t0\t4\t2\t1\t6\t1\t0\t0\t2\t2\t0\t4\t9\t0\t4\t3\t1\t5\t2\t1\t0\t3\t6\t0\t0\t3\t0\t2\t4\t0\t0\t2\t0\t1\t0\t0\t0\t0\t1\t0\t1\t0\t1\t1\t1\t1\t1\t2\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t2\t1\t4\t0\t1\t0\t0\t1\t2\t2\t2\t0\t1\t0\t0\t2\t0\t0\t2\t2\t3\t3\t2\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t2\t1\t0\t0\t1\t0\t1\t0\t2\t0\t1\t0\t1\t0\t0\t1\t2\t2\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t2\t0\t0\t0\t2\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t2\t1\t0\t0\n-Testosterone\t1\t1\t0\t1\t1\t0\t0\t2\t0\t1\t1\t0\t4\t1\t1\t5\t0\t0\t0\t1\t2\t0\t3\t7\t0\t2\t2\t1\t4\t1\t0\t0\t3\t3\t0\t0\t1\t0\t1\t2\t0\t0\t3\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t1\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t4\t0\t1\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t2\t0\t0\t2\t2\t3\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t1\t0\t1\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t1\t0\t2\t0\t2\t0\t1\t0\t0\t0\t0\t1\t1\t2\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t2\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/matches_test4_out.tsv --- a/test-data/similarity/matches_test4_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| b"@@ -1,387 +0,0 @@\n-\tPerylene_2H12\tPerylene\tPhenanthrene_2H10\tPhenanthrene\tAnthracene\tAcenaphthylene\tAcenaphthene\tFluoranthene\tPyrene\tpara-Terphenyl\tRetene\tBenzo[b]naphtho[2,1-d]thiophene\t2,3-Benzofluorene\tBenzo[ghi]fluoranthene\tTriphenylene\tBenzanthracene/Benzophenanthrene\tBenzofluoranthene\tBenzo(k)fluoranthene\tBenzo[e]pyrene\tBenzo(a)pyrene\tIndeno[1,2,3-cd]pyrene\tBenzo(g,h,i)perylene\tAnthanthrene\tDibenzanthracene\tCoronene\tDicofol\tBenzophenone\t2-tert-Butyl-4-methoxyphenol\tButylated hydroxytoluene\tBumetrizole\t4-Methylbenzophenone\t2,4,6-Tribromophenol\t2,6-Dichloro-4-nitroaniline\t1-Methylphenanthrene\tTriclosan\tDrometrizole\tEnzacamene\t2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol\tOctrizole\t1,2,7,9-Tetrachlorodibenzofuran\t2,2',3,4,5,5',6-Heptachlorobiphenyl\t2,4,6-Trichlorobiphenyl\t2,2',3,3',4,5',6,6'-Octachlorobiphenyl\tMirex\tbeta-Hexachlorocyclohexane\talpha-1,2,3,4,5,6-Hexachlorocyclohexane\tLindane\tdelta-Hexachlorocyclohexane\tepsilon-Hexachlorocyclohexane\tPentachlorobenzene\tHexachlorobenzene\t2,4'-Dichlorodiphenyldichloroethylene\t2,4'-Dichlorodiphenyldichloroethane\t2,4'-Dichlorodiphenyltrichloroethane\t1,2,7,9-Tetrachlorodibenzo-p-dioxin\t2,4,4'-Trichlorobiphenyl\t2,2',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5-Pentachlorobiphenyl\t2,2',3,4,4',5'-Hexachlorobiphenyl\t2,2',4,4',5,5'-Hexachlorobiphenyl\t2,2',3,4,4',5,5'-Heptachlorobiphenyl\t2,2',5,5'-Tetrachlorobiphenyl\t2,3',4,6-Tetrachlorobiphenyl\t2,3',5',6-Tetrachlorobiphenyl\t2,2',3,4',5-Pentachlorobiphenyl\t2,3,3',4,5-Pentachlorobiphenyl\t3,3',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5',6-Hexachlorobiphenyl\t2,3,3',4,5,6-Hexachlorobiphenyl\t2,3,3',4',5',6-Hexachlorobiphenyl\t2,3,3',4',5,6-Hexachlorobiphenyl\t2,3,3',4',5,5',6-Heptachlorobiphenyl\tcis-Prallethrin\ttrans-Prallethrin\tcis-Resmethrin\ttrans-Resmethrin\tcis-Tetramethrin\ttrans-Tetramethrin\tBifenthrin\tFenpropathrin\tcis-Phenothrin\ttrans-Phenothrin\tcis-Cyphenothrin\ttrans-Cyphenothrin\tFlucythrinate_isomer1\tFlucythrinate_isomer2\tcis-Fenvalerate\ttrans-Fenvalerate\tDeltamethrin\tChlorpyrifos oxon\tlambda-Cyhalothrin\tTefluthrin\tTransfluthrin\tcis-Permethrin\ttrans-Permethrin\tcis-Allethrin\ttrans-Allethrin\tcis-Cypermethrin_isomer1\ttrans-Cypermethrin_isomer1\tcis-Cypermethrin_isomer2\ttrans-Cypermethrin_isomer2\tcis-Cyfluthrin_isomer1\ttrans-Cyfluthrin_isomer1\tcis-Cyfluthrin_isomer2\ttrans-Cyfluthrin_Isomer2\t1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin\t1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin\tOctachlorodibenzo-p-dioxin\tOctachlorodibenzofuran\t1,2,3,7,8-Pentachlorodibenzofuran\t1,2,3,4,7,8-Hexachlorodibenzofuran\t1,2,3,4,6,7,8-Heptachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzo-p-dioxin\t1,2,3,7,8-Pentachlorodibenzo-p-dioxin\t2,3,4,5-Tetrabromo-6-chlorotoluene\t2,3,4,5,6-Pentabromotoluene\t2,3,4,5,6-Pentabromoethylbenzene\t2,3,5,6-Tetrabromo-p-xylene\tAllyl 2,4,6-tribromophenyl ether\t2-Bromoallyl(2,4,6-tribromophenyl) ether\tPentabromobenzene\tHexabromobenzene\t2,3,4,5,6-Pentabromobenzyl alcohol\t2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate\tsyn-Dechlorane plus\tanti-Dechlorane plus\talpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\tbeta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\t1,2,5,6-Tetrabromocyclooctane\t1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane\talpha-Amylcinnamaldehyde\ttrans-Cinnamaldehyde\tCitral (Geranial)\t1-Fluronaphthalene\talpha-Hexylcinnamaldehyde\tLilial\talpha-Amylcinnamyl alcohol\tEugenol\tIsoeugenol\t4-Methoxybenzyl alcohol\tMethyleugenol\tCinnamyl alcohol\tBenzyl alcohol\tEstragole\tBenzyl benzoate\tBenzyl cinnamate\tBenzyl salicylate\tCamphor\tEucalyptol\tCoumarin\tLimonene\tIsomethyl-alpha-ionone\tdelta-Iraldeine\tSafrole\tCashmeran\tCelestolide\tPhantolide\tTonalide\tTraseolide\tGalaxolide\tAldrin\tEndosulfan\tHeptachlor\tcis-Heptachlor epoxide\tEndosulfan sulphate\tEndrin ketone\ttrans-Chlordane\tcis-Chlordane\tEndrin aldehyde\tEndrin\t4,4'-Dichlorodiphenyldichloroethylene\tMethoxychlor\t4,4'-Dichlorodiphenyldichloroethane\t4,4'-Dichlorodiphenyltrichloroethane\tTris(4-tert-butylphenyl) phosphate\tTri-n-butyl-phosphate\tTris(1,3-dichloro-2-propy"..b'39\t11\t10\t27\t32\t19\t34\t20\t25\t21\t47\t11\t36\t46\t25\t47\t36\t44\t37\t31\t33\t34\t39\t61\t9\t23\t30\t44\t15\t19\t21\t18\t18\t22\t14\t18\t22\t21\t24\t17\t16\t24\t29\t34\t31\t22\t45\t37\t26\t34\t36\t12\t12\t17\t49\t22\t30\t29\t13\t22\t57\t14\t33\t16\t17\t18\t22\t12\t6\t8\t17\t10\t55\t34\t40\t15\t9\t13\t49\t34\t22\t35\t7\t10\t19\t18\t26\t45\t23\t47\t38\t22\t19\t20\t7\t13\t37\t23\t7\t30\t22\t7\t12\t55\t52\t41\t39\t26\t37\t8\t12\t18\t16\t36\t32\t19\t31\t17\t2\t6\t35\t40\t19\t35\t29\t20\t16\t35\t47\t16\t31\t35\t18\t20\t19\t38\t24\t42\t27\t28\t17\t25\t60\t19\t20\t20\t34\t28\t36\t11\t16\t19\t14\t27\t21\t20\t13\t17\t30\t46\t75\t36\t3\t29\t10\t23\t45\t31\t21\t35\t18\t34\t10\t28\t51\t61\t56\t48\t62\t16\t8\t11\t44\t68\t80\t78\t26\t13\t88\t56\t85\t72\n-17-beta-Estradiol\t11\t11\t7\t12\t13\t9\t7\t13\t12\t16\t17\t15\t12\t12\t13\t14\t11\t12\t12\t12\t9\t9\t24\t12\t15\t16\t14\t28\t34\t34\t16\t18\t24\t13\t26\t21\t53\t22\t13\t13\t18\t13\t38\t1\t19\t19\t18\t20\t21\t4\t6\t11\t13\t10\t22\t12\t15\t12\t18\t18\t17\t13\t13\t12\t17\t13\t11\t15\t14\t15\t11\t17\t18\t22\t30\t27\t16\t7\t12\t30\t27\t25\t21\t19\t37\t28\t26\t27\t34\t18\t19\t12\t18\t19\t20\t13\t11\t31\t24\t26\t40\t23\t31\t28\t33\t9\t8\t8\t9\t13\t11\t12\t11\t13\t11\t6\t6\t10\t7\t31\t14\t9\t6\t21\t12\t16\t13\t7\t10\t5\t27\t38\t10\t23\t10\t25\t30\t31\t24\t27\t13\t29\t19\t10\t19\t17\t22\t6\t13\t21\t7\t13\t24\t19\t20\t42\t32\t29\t35\t13\t42\t21\t22\t16\t12\t9\t26\t7\t10\t48\t37\t11\t18\t12\t11\t20\t9\t6\t26\t27\t24\t12\t29\t20\t16\t18\t14\t1\t18\t14\t37\t17\t35\t14\t30\t8\t7\t21\t25\t15\t26\t17\t19\t25\t28\t11\t26\t30\t19\t39\t24\t35\t30\t23\t22\t28\t23\t50\t6\t14\t27\t37\t9\t20\t16\t14\t14\t15\t9\t14\t18\t16\t15\t11\t13\t18\t21\t25\t24\t16\t34\t31\t22\t23\t28\t11\t8\t13\t38\t14\t26\t26\t11\t18\t44\t9\t22\t10\t14\t13\t14\t10\t4\t4\t17\t7\t39\t31\t34\t15\t8\t11\t34\t27\t18\t30\t5\t9\t14\t16\t20\t35\t15\t37\t34\t17\t15\t13\t6\t14\t24\t13\t5\t28\t16\t6\t9\t46\t27\t31\t31\t18\t34\t6\t8\t15\t11\t27\t22\t12\t27\t15\t2\t6\t27\t28\t11\t34\t20\t11\t11\t20\t34\t13\t19\t26\t11\t14\t10\t31\t19\t35\t21\t20\t10\t16\t42\t17\t15\t16\t33\t17\t33\t12\t13\t14\t7\t17\t21\t13\t8\t13\t17\t30\t58\t28\t1\t17\t11\t23\t33\t28\t20\t24\t17\t28\t6\t26\t38\t47\t46\t41\t47\t12\t7\t11\t32\t50\t63\t63\t24\t9\t56\t67\t62\t60\n-Progesterone\t18\t10\t17\t16\t18\t13\t10\t14\t12\t23\t35\t19\t16\t13\t18\t17\t12\t13\t14\t13\t11\t10\t31\t14\t24\t28\t21\t46\t42\t64\t23\t38\t56\t21\t50\t27\t103\t32\t16\t21\t19\t28\t71\t2\t45\t42\t44\t42\t43\t12\t10\t24\t26\t24\t35\t20\t25\t19\t19\t22\t20\t25\t24\t21\t26\t18\t20\t21\t20\t20\t13\t18\t40\t51\t55\t48\t34\t21\t15\t59\t47\t45\t54\t47\t59\t48\t43\t55\t63\t38\t28\t21\t31\t24\t30\t47\t39\t52\t47\t51\t74\t42\t53\t52\t67\t20\t18\t14\t15\t16\t17\t20\t20\t17\t16\t13\t9\t18\t11\t61\t23\t13\t8\t51\t31\t22\t22\t15\t21\t15\t40\t48\t14\t43\t13\t40\t38\t39\t38\t39\t24\t43\t28\t16\t27\t19\t33\t8\t21\t33\t9\t24\t31\t31\t28\t65\t42\t40\t45\t16\t57\t50\t68\t27\t29\t21\t55\t17\t22\t112\t78\t29\t29\t23\t24\t30\t10\t15\t50\t41\t41\t17\t57\t44\t32\t32\t21\t5\t26\t37\t84\t30\t44\t22\t44\t11\t9\t29\t38\t20\t34\t23\t26\t42\t56\t15\t45\t68\t29\t62\t46\t58\t61\t34\t42\t41\t57\t81\t10\t30\t39\t56\t27\t24\t26\t28\t26\t28\t24\t21\t21\t22\t26\t20\t20\t21\t39\t45\t40\t22\t55\t39\t29\t43\t51\t12\t15\t25\t68\t25\t43\t42\t18\t20\t77\t14\t47\t24\t20\t18\t26\t14\t7\t9\t22\t14\t80\t44\t49\t19\t13\t10\t54\t34\t20\t43\t10\t14\t28\t20\t35\t59\t27\t58\t49\t31\t10\t24\t6\t15\t43\t34\t11\t40\t29\t9\t14\t83\t52\t50\t44\t35\t44\t9\t13\t21\t23\t44\t37\t27\t35\t19\t7\t16\t42\t52\t15\t46\t49\t34\t21\t52\t69\t18\t47\t44\t16\t37\t29\t51\t33\t52\t40\t38\t21\t30\t91\t23\t22\t29\t46\t36\t44\t14\t22\t31\t27\t32\t32\t28\t20\t28\t44\t59\t103\t43\t9\t33\t24\t44\t63\t43\t34\t55\t36\t52\t15\t43\t80\t101\t84\t86\t100\t16\t9\t14\t80\t81\t125\t95\t29\t13\t85\t62\t168\t125\n-Testosterone\t14\t8\t13\t13\t15\t12\t10\t14\t12\t24\t36\t18\t16\t10\t17\t16\t9\t9\t10\t9\t10\t9\t28\t12\t22\t25\t19\t44\t39\t48\t22\t35\t46\t19\t38\t25\t101\t27\t15\t18\t17\t26\t51\t2\t38\t36\t39\t37\t37\t8\t6\t20\t22\t21\t25\t18\t21\t16\t17\t15\t18\t23\t24\t19\t21\t15\t15\t16\t16\t16\t9\t15\t39\t46\t43\t44\t29\t20\t10\t46\t37\t36\t40\t34\t43\t36\t30\t41\t51\t33\t19\t20\t24\t17\t22\t41\t35\t38\t33\t36\t65\t34\t39\t36\t52\t13\t12\t10\t11\t11\t11\t13\t14\t14\t11\t7\t3\t10\t5\t51\t19\t7\t3\t41\t25\t19\t16\t11\t17\t14\t35\t48\t14\t41\t15\t35\t37\t37\t38\t37\t22\t44\t26\t15\t29\t16\t29\t8\t21\t32\t10\t24\t32\t30\t28\t63\t38\t34\t42\t16\t49\t41\t46\t19\t20\t15\t44\t13\t16\t91\t63\t24\t21\t19\t20\t27\t10\t13\t32\t27\t27\t15\t51\t30\t21\t27\t19\t3\t23\t35\t72\t29\t44\t18\t37\t8\t8\t26\t33\t17\t31\t21\t23\t32\t47\t13\t44\t56\t28\t60\t39\t52\t60\t37\t39\t38\t48\t78\t10\t26\t40\t49\t24\t22\t22\t24\t21\t24\t18\t15\t17\t18\t21\t15\t17\t17\t33\t39\t35\t18\t48\t38\t29\t39\t42\t12\t14\t18\t60\t23\t36\t36\t16\t16\t61\t13\t42\t21\t19\t16\t26\t14\t7\t8\t19\t14\t64\t41\t42\t19\t12\t11\t46\t34\t19\t40\t7\t15\t27\t20\t29\t49\t27\t55\t41\t30\t10\t21\t6\t15\t38\t28\t12\t37\t28\t7\t14\t75\t37\t43\t43\t33\t43\t9\t12\t20\t14\t39\t33\t21\t33\t18\t5\t13\t41\t45\t10\t44\t44\t28\t20\t43\t57\t15\t41\t38\t15\t30\t27\t46\t30\t49\t39\t36\t20\t27\t70\t22\t20\t25\t44\t27\t45\t13\t18\t26\t18\t26\t30\t21\t18\t25\t34\t45\t86\t38\t7\t24\t22\t32\t50\t37\t25\t48\t34\t47\t14\t37\t66\t81\t71\t74\t84\t15\t8\t12\t68\t60\t96\t82\t27\t13\t72\t60\t125\t130\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/matches_test5_out.tsv --- a/test-data/similarity/matches_test5_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,175 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-C001\t57\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\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\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\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\n-C002\t0\t35\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\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\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\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\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\t0\t0\t0\n-C003\t0\t0\t26\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\t0\t0\t0\t0\t0\t0\t0\t0\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C004\t0\t0\t0\t24\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\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\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\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\t0\t0\t0\t0\t0\t0\n-C005\t0\t0\t0\t0\t20\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C006\t0\t0\t0\t0\t0\t19\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\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\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\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\t0\t0\t0\t0\n-C007\t0\t0\t0\t0\t0\t0\t15\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\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\t2\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\t0\t0\t0\t0\t0\t1\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\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C008\t0\t1\t0\t0\t0\t0\t0\t15\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\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\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\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\t2\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\t1\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C009\t0\t0\t0\t0\t0\t0\t0\t0\t14\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\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\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\t'..b'\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\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C164\t0\t0\t0\t0\t0\t0\t1\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\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\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\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\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C165\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\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\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\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\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-C166\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\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\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\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\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\n-C167\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\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\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\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\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\n-C168\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\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\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\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\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\n-C169\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\n-C170\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\t2\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\n-C171\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\n-C172\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\n-C173\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\t0\t1\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\n-C174\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\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\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/matches_test6_out.tsv --- a/test-data/similarity/matches_test6_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| b'@@ -1,387 +0,0 @@\n-\tC041\tC078\tC115\tC072\tC050\tC069\tC108\tC121\tC085\tC122\tC114\tC084\tC014\tC029\tC006\tC113\tC107\tC129\tC037\tC092\tC021\tC016\tC109\tC079\tC116\tC123\tC135\tC134\tC070\tC056\tC062\tC082\tC061\tC133\tC087\tC025\tC096\tC009\tC075\tC052\tC130\tC015\tC060\tC131\tC132\tC073\tC090\tC091\tC007\tC074\tC104\tC102\tC103\tC001\tC042\tC010\tC127\tC101\tC004\tC110\tC086\tC051\tC002\tC032\tC039\tC057\tC105\tC095\tC033\tC137\tC138\tC066\tC003\tC040\tC011\tC043\tC106\tC048\tC128\tC058\tC088\tC031\tC100\tC053\tC081\tC023\tC099\tC049\tC044\tC017\tC064\tC098\tC008\tC077\tC119\tC094\tC093\tC124\tC083\tC063\tC035\tC047\tC024\tC022\tC097\tC076\tC030\tC118\tC126\tC038\tC080\tC136\tC117\tC125\tC112\tC026\tC005\tC013\tC034\tC046\tC055\tC071\tC036\tC027\tC067\tC120\tC111\tC068\tC089\tC028\tC045\tC059\tC054\tC018\tC012\tC065\tC020\tC019\n-Perylene_2H12\t2\t0\t1\t0\t0\t1\t0\t3\t0\t1\t1\t0\t1\t3\t5\t1\t2\t0\t1\t0\t5\t6\t1\t4\t2\t0\t0\t1\t2\t2\t2\t2\t2\t1\t2\t6\t1\t8\t0\t1\t1\t6\t3\t0\t1\t1\t0\t0\t7\t2\t1\t3\t4\t8\t4\t2\t3\t0\t8\t0\t1\t2\t9\t4\t3\t0\t0\t0\t5\t0\t0\t2\t5\t6\t5\t0\t1\t2\t1\t0\t0\t1\t1\t0\t0\t4\t3\t2\t1\t6\t1\t2\t11\t2\t1\t1\t0\t1\t2\t1\t3\t3\t1\t3\t0\t1\t1\t0\t0\t3\t1\t0\t0\t0\t0\t3\t2\t5\t2\t0\t2\t1\t1\t2\t2\t0\t2\t1\t1\t5\t0\t0\t5\t4\t2\t1\t0\t5\n-Perylene\t0\t0\t0\t2\t2\t0\t2\t0\t1\t0\t0\t0\t2\t1\t1\t0\t0\t0\t6\t2\t0\t2\t1\t2\t1\t0\t1\t0\t3\t0\t1\t1\t2\t1\t2\t1\t0\t5\t1\t1\t0\t2\t2\t0\t1\t1\t3\t0\t1\t1\t0\t1\t1\t3\t0\t1\t0\t1\t3\t0\t1\t2\t7\t2\t0\t3\t1\t2\t1\t0\t1\t1\t4\t0\t2\t0\t1\t1\t0\t0\t0\t0\t0\t0\t1\t6\t0\t3\t1\t4\t3\t0\t7\t1\t1\t1\t0\t0\t0\t0\t2\t1\t2\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t4\t0\t3\t2\t1\t2\t1\t1\t0\t0\t1\t0\t0\t0\t1\t0\t1\t1\t3\t0\t2\n-Phenanthrene_2H10\t3\t4\t1\t3\t0\t2\t0\t0\t1\t0\t1\t0\t4\t4\t1\t3\t1\t0\t4\t1\t3\t4\t1\t2\t1\t0\t0\t1\t1\t4\t1\t1\t1\t1\t1\t2\t1\t5\t3\t0\t0\t3\t1\t0\t1\t0\t1\t0\t0\t0\t1\t0\t0\t4\t1\t5\t0\t0\t6\t1\t2\t1\t9\t3\t0\t0\t2\t0\t1\t0\t0\t1\t6\t2\t1\t1\t0\t0\t0\t0\t0\t2\t0\t1\t2\t0\t0\t0\t0\t3\t1\t0\t4\t1\t0\t0\t0\t0\t0\t0\t1\t1\t2\t4\t0\t0\t0\t1\t0\t1\t0\t0\t1\t0\t0\t0\t10\t5\t2\t0\t2\t0\t0\t1\t0\t0\t0\t0\t0\t4\t0\t1\t0\t2\t1\t0\t0\t1\n-Phenanthrene\t1\t2\t0\t4\t4\t1\t1\t0\t1\t0\t0\t0\t7\t3\t9\t0\t1\t0\t8\t1\t3\t4\t0\t0\t2\t0\t1\t0\t1\t2\t0\t2\t0\t0\t0\t2\t0\t5\t1\t3\t0\t2\t0\t0\t1\t0\t0\t0\t2\t1\t0\t0\t0\t7\t0\t5\t0\t2\t5\t1\t1\t1\t9\t5\t2\t0\t0\t0\t0\t1\t0\t0\t9\t2\t2\t1\t0\t0\t1\t3\t0\t0\t2\t0\t1\t0\t1\t1\t0\t2\t1\t1\t3\t0\t1\t3\t0\t0\t0\t0\t0\t2\t3\t1\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t9\t2\t0\t1\t0\t1\t1\t1\t0\t3\t2\t2\t0\t3\t2\t1\t2\t0\t0\t1\t0\t1\n-Anthracene\t1\t2\t0\t4\t5\t1\t3\t0\t1\t0\t0\t0\t7\t3\t9\t0\t1\t0\t8\t2\t3\t4\t1\t0\t1\t0\t1\t0\t1\t2\t1\t2\t0\t1\t0\t1\t0\t4\t2\t4\t0\t2\t0\t0\t1\t0\t0\t0\t2\t2\t0\t0\t0\t8\t0\t6\t0\t2\t7\t1\t1\t1\t9\t5\t3\t0\t0\t0\t0\t1\t0\t0\t11\t2\t2\t1\t1\t0\t1\t3\t0\t0\t2\t0\t1\t0\t0\t1\t0\t2\t2\t1\t4\t0\t1\t3\t0\t0\t0\t0\t0\t1\t3\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t11\t1\t0\t1\t0\t1\t1\t1\t0\t3\t2\t2\t1\t3\t2\t1\t2\t0\t0\t2\t0\t1\n-Acenaphthylene\t1\t3\t1\t3\t4\t2\t3\t0\t3\t0\t0\t0\t5\t2\t5\t0\t0\t0\t2\t2\t1\t4\t1\t0\t3\t0\t1\t0\t1\t0\t2\t0\t1\t1\t0\t4\t0\t5\t3\t2\t0\t1\t0\t0\t2\t0\t0\t0\t3\t2\t1\t0\t0\t9\t1\t5\t0\t2\t5\t1\t0\t1\t9\t3\t2\t1\t1\t1\t1\t1\t0\t1\t9\t3\t1\t0\t1\t0\t1\t2\t0\t0\t2\t0\t0\t0\t1\t1\t0\t1\t2\t1\t5\t0\t1\t2\t0\t0\t0\t1\t0\t2\t1\t1\t0\t1\t0\t0\t1\t2\t0\t0\t0\t0\t0\t0\t7\t3\t1\t1\t1\t1\t1\t1\t1\t4\t1\t2\t2\t4\t0\t0\t0\t2\t0\t2\t0\t2\n-Acenaphthene\t2\t2\t2\t3\t6\t2\t2\t0\t2\t0\t0\t0\t5\t2\t8\t1\t0\t0\t2\t3\t1\t3\t0\t0\t2\t0\t1\t0\t1\t0\t3\t0\t0\t0\t0\t4\t0\t5\t1\t0\t0\t1\t0\t0\t1\t0\t1\t0\t4\t3\t0\t0\t0\t9\t0\t3\t0\t2\t4\t1\t1\t1\t11\t2\t2\t2\t1\t0\t0\t1\t0\t0\t9\t4\t2\t0\t1\t0\t1\t2\t0\t0\t2\t0\t0\t0\t2\t2\t1\t1\t3\t1\t4\t0\t1\t2\t0\t0\t0\t0\t0\t2\t2\t2\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t1\t4\t3\t1\t1\t0\t1\t1\t2\t0\t5\t2\t3\t0\t3\t0\t1\t0\t1\t0\t1\t0\t2\n-Fluoranthene\t1\t1\t0\t2\t4\t2\t0\t0\t2\t2\t1\t1\t8\t3\t5\t0\t1\t0\t5\t0\t5\t8\t0\t0\t0\t0\t0\t0\t3\t2\t1\t1\t1\t0\t1\t2\t0\t3\t0\t1\t2\t4\t0\t0\t1\t0\t2\t0\t3\t0\t1\t1\t0\t5\t0\t1\t0\t1\t9\t2\t0\t2\t10\t2\t1\t0\t2\t1\t0\t0\t1\t2\t5\t2\t3\t1\t0\t0\t0\t0\t0\t6\t0\t0\t0\t1\t0\t2\t0\t2\t2\t1\t6\t0\t0\t1\t0\t0\t0\t1\t3\t4\t4\t3\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t9\t0\t0\t0\t0\t1\t0\t0\t2\t1\t0\t0\t1\t0\t2\t0\t0\t1\t1\t0\t0\t0\n-Pyrene\t1\t0\t0\t0\t3\t2\t0\t0\t2\t2\t1\t1\t8\t3\t3\t0\t1\t0\t4\t0\t5\t7\t0\t0\t0\t0\t0\t0\t3\t1\t1\t1\t1\t0\t1\t2\t0\t2\t0\t1\t2\t4\t0\t0\t1\t0\t2\t0\t2\t0\t1\t1\t0\t5\t0\t1\t0\t0\t8\t2\t0\t2\t9\t1\t1\t0\t2\t1\t0\t0\t1\t2\t5\t2\t3\t1\t0\t0\t0\t0\t0\t6\t0\t0\t0\t1\t0\t2\t0\t2\t2\t1\t6\t0\t0\t1\t0\t0\t0\t1\t3\t4\t3\t3\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t8\t0\t0\t0\t0\t1\t0\t0\t2\t0\t0\t0\t1\t0\t2\t0\t0\t1\t1\t0\t0\t0\n-para-Terphenyl\t0\t0\t0\t1\t1\t1\t2\t0\t1\t2\t4\t1\t4\t3\t10\t0\t2\t1\t4\t1\t7\t7\t0\t3\t0\t0\t2\t2\t6\t3\t1\t1\t3\t0\t3\t6\t2\t9\t2\t0\t0\t5\t3\t0\t2\t3\t1\t1\t8\t3\t0\t1\t1\t8\t0\t2\t1\t1\t13\t1\t0\t3\t18\t2\t2\t1\t1\t1\t0\t2\t0\t4\t5\t4\t5\t2\t0\t0\t1\t3\t1\t5\t2\t0\t2\t1\t1\t2\t0\t4\t2\t1\t10\t2\t1\t1\t0\t0\t2\t0\t2\t4\t4\t4\t0\t1\t1\t1\t1\t2\t0\t0\t1\t0\t0\t1\t15\t2\t2\t1\t0\t0\t1\t1\t1\t2\t1\t0\t2\t5\t3\t0\t0\t4\t1\t1\t0\t1\n-Retene\t7\t1\t0\t3\t4\t9\t1\t0\t1\t2\t2\t3\t9\t6\t14\t1\t3\t2\t7\t2\t13\t14\t1\t1\t0\t0\t0\t2\t4\t10\t4\t3\t2\t1\t2\t3\t2\t6\t9\t8\t0\t4\t1\t0\t2\t3\t1\t0\t4\t3\t0\t0\t1\t15\t1\t7\t0\t2\t19\t3\t2\t5\t11\t6\t5\t0\t2\t1\t1\t1\t0\t2\t11\t5\t12\t2\t1\t0\t1\t0\t0\t7\t2\t1\t2\t0\t0\t0\t1\t6\t1\t1\t7\t3\t0\t2\t0\t0\t1\t0\t5\t3\t2\t4\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t4\t30\t1\t0\t0\t1\t1\t1\t1\t2\t2\t0\t3\t3\t3\t3\t2\t3\t1\t3\t2\t0\t5\n-Benzo[b]naphtho[2,1-d]thiophene\t4\t0\t0\t0\t2\t5\t1\t0\t2\t1\t1\t0\t4\t2\t6\t0\t2\t0\t3\t1\t5\t6\t1\t3\t0\t0\t0'..b'1\t0\t1\t0\t4\t1\t0\t0\t0\t7\t3\t6\t0\t1\t8\t2\t3\t1\t9\t3\t3\t1\t0\t0\t1\t0\t0\t0\t8\t2\t1\t1\t0\t0\t0\t0\t0\t3\t0\t0\t1\t0\t2\t0\t1\t1\t1\t0\t6\t0\t0\t0\t0\t0\t0\t1\t0\t3\t1\t4\t0\t0\t0\t0\t1\t2\t1\t0\t0\t0\t0\t0\t7\t5\t1\t0\t1\t0\t0\t1\t0\t2\t2\t1\t1\t7\t0\t0\t0\t2\t1\t0\t0\t2\n-Fenpropimorph_isomer1\t1\t0\t1\t2\t2\t2\t2\t0\t2\t1\t1\t1\t1\t1\t0\t0\t0\t0\t0\t1\t0\t3\t1\t0\t0\t0\t1\t2\t3\t0\t2\t0\t0\t1\t0\t2\t1\t4\t1\t1\t0\t0\t1\t0\t1\t0\t0\t1\t0\t1\t0\t1\t0\t2\t0\t1\t0\t0\t2\t0\t0\t0\t7\t0\t2\t1\t0\t0\t0\t0\t0\t0\t6\t2\t0\t0\t1\t0\t0\t0\t0\t2\t0\t0\t1\t0\t1\t0\t0\t0\t2\t0\t2\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t4\t0\t0\t0\t1\t1\t1\t0\t0\t0\t0\t0\t0\t3\t1\t3\t0\t0\t0\t0\t1\t0\t1\t0\t1\t1\t1\t0\t0\t0\t1\t0\t0\t0\t0\n-Fenpropimorph_isomer2\t2\t0\t2\t2\t1\t1\t0\t0\t3\t2\t1\t2\t2\t2\t2\t0\t1\t0\t1\t0\t2\t4\t1\t0\t0\t0\t1\t2\t3\t1\t2\t0\t2\t1\t1\t2\t2\t7\t1\t2\t0\t1\t1\t2\t1\t0\t1\t1\t1\t1\t0\t1\t0\t4\t1\t1\t0\t0\t7\t0\t0\t1\t5\t1\t3\t2\t0\t0\t0\t0\t0\t1\t8\t3\t0\t0\t0\t0\t0\t0\t0\t4\t0\t0\t1\t0\t2\t0\t0\t0\t1\t0\t2\t1\t0\t0\t0\t0\t0\t2\t0\t1\t1\t7\t0\t0\t0\t1\t2\t2\t0\t0\t0\t0\t0\t0\t4\t2\t6\t0\t0\t0\t1\t2\t0\t3\t0\t0\t1\t3\t0\t0\t1\t0\t0\t0\t0\t1\n-Spirodiclofen\t3\t3\t4\t5\t5\t6\t3\t4\t6\t3\t4\t1\t15\t5\t29\t1\t3\t0\t11\t0\t9\t7\t4\t3\t3\t0\t3\t1\t4\t5\t4\t4\t4\t3\t4\t8\t2\t12\t5\t3\t1\t8\t3\t0\t5\t2\t2\t1\t20\t4\t4\t1\t5\t33\t3\t6\t3\t2\t17\t1\t1\t4\t18\t8\t7\t8\t5\t6\t6\t3\t0\t3\t18\t10\t13\t2\t0\t2\t2\t3\t1\t3\t4\t3\t1\t9\t4\t2\t3\t10\t7\t2\t20\t3\t2\t4\t1\t0\t5\t4\t5\t4\t3\t5\t3\t1\t3\t1\t2\t3\t3\t1\t1\t0\t0\t6\t6\t5\t5\t3\t3\t4\t2\t5\t8\t3\t2\t6\t5\t9\t15\t3\t3\t9\t10\t7\t2\t9\n-Spiromesifen\t11\t2\t4\t3\t6\t6\t3\t1\t5\t5\t3\t3\t19\t8\t19\t7\t7\t5\t7\t9\t9\t15\t8\t8\t5\t0\t5\t3\t10\t4\t5\t7\t9\t6\t6\t19\t6\t23\t4\t7\t4\t17\t6\t4\t4\t6\t7\t5\t13\t9\t3\t2\t3\t39\t16\t6\t4\t1\t30\t4\t10\t6\t44\t11\t8\t5\t5\t4\t5\t2\t1\t4\t50\t14\t11\t5\t1\t2\t2\t4\t0\t10\t3\t0\t5\t11\t5\t9\t3\t12\t8\t3\t31\t8\t2\t2\t3\t0\t2\t3\t9\t9\t9\t19\t1\t1\t2\t1\t2\t14\t4\t1\t2\t0\t1\t7\t27\t12\t14\t4\t8\t5\t5\t4\t4\t7\t3\t3\t5\t16\t2\t3\t5\t3\t5\t4\t2\t8\n-Spirotetramat\t19\t5\t5\t7\t10\t10\t5\t5\t9\t8\t7\t6\t26\t13\t34\t6\t8\t6\t11\t11\t17\t19\t10\t10\t6\t0\t4\t4\t17\t5\t6\t10\t13\t6\t10\t23\t7\t28\t9\t14\t7\t24\t10\t4\t4\t10\t9\t6\t29\t13\t5\t7\t7\t54\t22\t19\t5\t8\t52\t8\t11\t12\t65\t18\t16\t11\t6\t7\t10\t2\t5\t11\t66\t20\t23\t6\t2\t5\t4\t7\t2\t16\t8\t5\t12\t16\t6\t11\t7\t25\t9\t5\t49\t15\t2\t5\t4\t2\t3\t5\t14\t16\t14\t27\t1\t5\t3\t5\t5\t15\t5\t1\t3\t0\t2\t13\t50\t28\t20\t8\t10\t11\t10\t8\t5\t7\t5\t6\t8\t22\t8\t5\t9\t15\t9\t7\t5\t15\n-17-alpha-Ethynylestradiol\t12\t5\t6\t9\t8\t9\t5\t3\t7\t4\t6\t6\t17\t12\t23\t7\t6\t3\t8\t9\t12\t14\t6\t6\t4\t0\t3\t4\t10\t2\t5\t7\t8\t5\t10\t14\t7\t17\t7\t10\t4\t15\t3\t4\t3\t5\t6\t6\t12\t8\t1\t3\t5\t34\t15\t19\t5\t5\t35\t4\t9\t7\t37\t13\t13\t7\t5\t3\t6\t1\t1\t4\t47\t15\t13\t2\t3\t3\t1\t2\t0\t9\t3\t1\t8\t15\t5\t11\t5\t15\t8\t1\t27\t7\t3\t3\t4\t2\t2\t2\t9\t6\t9\t22\t2\t2\t1\t2\t6\t11\t5\t1\t2\t0\t2\t7\t30\t19\t18\t5\t8\t5\t6\t4\t8\t9\t5\t6\t4\t21\t2\t3\t6\t8\t9\t5\t5\t10\n-Bisphenol A\t1\t1\t0\t2\t5\t0\t1\t0\t2\t2\t3\t1\t5\t2\t12\t0\t3\t0\t2\t4\t4\t3\t4\t0\t2\t0\t3\t1\t3\t1\t3\t1\t2\t2\t5\t5\t4\t6\t2\t5\t1\t2\t2\t0\t0\t3\t1\t1\t9\t6\t0\t2\t2\t17\t6\t7\t0\t1\t9\t1\t4\t3\t14\t5\t6\t1\t2\t0\t0\t1\t0\t1\t14\t1\t5\t2\t1\t0\t1\t3\t2\t3\t1\t0\t3\t5\t3\t4\t1\t3\t3\t1\t10\t1\t0\t1\t1\t0\t2\t1\t1\t5\t3\t2\t1\t0\t0\t1\t1\t3\t1\t1\t0\t0\t0\t2\t11\t3\t6\t2\t1\t1\t2\t1\t1\t4\t2\t3\t3\t10\t4\t3\t3\t1\t2\t0\t0\t6\n-4-tert-Octylphenol\t1\t3\t0\t3\t3\t1\t2\t0\t1\t0\t2\t0\t3\t2\t5\t0\t0\t0\t1\t0\t1\t1\t1\t0\t0\t0\t0\t1\t0\t1\t0\t1\t2\t1\t1\t0\t0\t1\t1\t2\t0\t2\t0\t0\t0\t1\t1\t1\t2\t0\t0\t0\t1\t3\t3\t5\t1\t1\t5\t0\t0\t0\t0\t4\t3\t0\t0\t0\t0\t0\t0\t0\t3\t1\t0\t0\t2\t0\t0\t0\t0\t1\t0\t0\t0\t0\t2\t1\t0\t0\t0\t0\t2\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t1\t1\t6\t1\t6\t0\t1\t0\t2\t0\t2\t1\t2\t3\t2\t4\t0\t1\t1\t0\t2\t0\t1\t1\n-Estrone\t12\t5\t4\t6\t11\t8\t5\t4\t7\t6\t3\t5\t20\t12\t23\t7\t6\t3\t5\t10\t7\t12\t8\t8\t4\t0\t4\t4\t9\t2\t4\t6\t11\t4\t6\t14\t6\t19\t5\t6\t4\t17\t5\t4\t2\t5\t6\t5\t14\t8\t1\t2\t3\t36\t14\t16\t3\t2\t31\t5\t9\t5\t38\t11\t11\t6\t6\t2\t3\t2\t2\t3\t49\t15\t9\t3\t2\t2\t1\t5\t1\t10\t7\t0\t5\t8\t5\t8\t4\t11\t7\t1\t27\t7\t2\t1\t2\t1\t3\t3\t6\t6\t11\t23\t2\t2\t2\t2\t6\t11\t5\t1\t2\t0\t2\t7\t32\t14\t21\t4\t4\t5\t7\t3\t6\t9\t4\t8\t4\t20\t2\t4\t4\t9\t7\t3\t2\t8\n-17-beta-Estradiol\t7\t2\t4\t4\t4\t3\t4\t1\t8\t3\t4\t6\t18\t7\t14\t5\t6\t3\t5\t8\t10\t10\t7\t5\t5\t0\t4\t4\t10\t4\t4\t3\t7\t4\t5\t12\t8\t16\t3\t3\t3\t12\t3\t2\t2\t3\t6\t3\t9\t8\t2\t2\t3\t33\t10\t9\t5\t2\t25\t5\t8\t6\t36\t8\t9\t5\t3\t3\t0\t1\t1\t4\t40\t8\t7\t1\t1\t1\t0\t2\t0\t6\t2\t0\t5\t8\t3\t9\t2\t9\t5\t1\t23\t7\t2\t2\t1\t1\t3\t1\t4\t6\t7\t17\t1\t2\t0\t2\t5\t9\t4\t1\t2\t0\t1\t4\t26\t9\t13\t4\t4\t4\t4\t1\t2\t6\t4\t3\t3\t12\t0\t1\t3\t4\t5\t1\t2\t5\n-Progesterone\t19\t7\t5\t11\t15\t11\t8\t1\t9\t6\t9\t7\t30\t15\t19\t7\t9\t5\t16\t11\t17\t21\t6\t10\t7\t0\t4\t7\t14\t10\t6\t10\t15\t5\t11\t15\t9\t40\t12\t11\t5\t23\t6\t4\t3\t6\t8\t7\t5\t11\t3\t3\t5\t51\t21\t30\t8\t7\t50\t8\t11\t11\t74\t17\t15\t8\t8\t7\t6\t3\t5\t11\t69\t20\t23\t7\t4\t3\t2\t3\t0\t18\t7\t3\t6\t10\t7\t12\t5\t15\t10\t3\t46\t12\t3\t8\t3\t3\t5\t6\t11\t16\t19\t32\t2\t1\t2\t5\t9\t17\t7\t1\t2\t0\t1\t10\t73\t29\t28\t4\t9\t5\t11\t15\t9\t9\t8\t9\t5\t20\t1\t5\t7\t6\t8\t3\t5\t11\n-Testosterone\t16\t7\t2\t9\t14\t10\t6\t0\t8\t6\t7\t8\t24\t12\t13\t7\t6\t5\t12\t12\t19\t19\t2\t11\t4\t0\t3\t6\t10\t11\t7\t7\t13\t3\t9\t9\t11\t34\t10\t8\t4\t23\t4\t4\t2\t4\t7\t4\t3\t9\t3\t2\t3\t42\t11\t27\t4\t4\t41\t5\t11\t10\t55\t12\t14\t6\t7\t3\t3\t2\t2\t8\t47\t17\t17\t4\t2\t1\t1\t4\t0\t13\t7\t2\t6\t7\t4\t9\t2\t11\t5\t1\t33\t7\t3\t6\t1\t2\t7\t4\t10\t10\t16\t26\t1\t2\t3\t4\t9\t13\t6\t1\t4\t0\t1\t6\t69\t21\t25\t3\t6\t4\t6\t11\t4\t9\t7\t7\t3\t16\t1\t3\t3\t5\t6\t3\t5\t8\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/matches_test7_out.tsv --- a/test-data/similarity/matches_test7_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,171 +0,0 @@\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\t16\t0\t0\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t2\t1\t0\t0\t0\t0\t2\t2\t0\t0\t0\t1\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t3\t0\t0\t0\t0\t4\t0\t0\t0\t0\t5\t1\t2\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t0\t7\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t5\t0\t0\t0\t0\t0\t0\t0\t0\t0\t5\t0\t0\t0\t0\t2\t2\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t1\t0\t4\t0\t0\t0\t1\t0\t2\t0\t0\t2\t5\t0\t2\t0\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t4\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t1\t0\t0\t0\t0\t1\t0\t0\t0\n-Carbaryl\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t1\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t1\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\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\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\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t1\t1\t1\t0\t0\t0\n-Dicrotophos\t0\t0\t5\t0\t0\t0\t2\t0\t1\t0\t1\t1\t0\t1\t0\t0\t0\t1\t0\t1\t1\t1\t1\t0\t1\t1\t1\t0\t0\t1\t0\t1\t1\t0\t0\t1\t1\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t1\t2\t0\t0\t0\t3\t0\t0\t0\t3\t1\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t1\t1\t0\t0\t1\t0\t2\t1\t0\t0\t0\t1\t0\t1\t0\t0\t0\t2\t0\t0\t1\t0\t0\t2\t0\t0\t0\t0\t0\t1\t0\t2\t0\t0\t1\t0\t0\t1\t0\t4\t0\t1\t0\t0\t0\t0\t0\t2\t0\t3\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t2\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t1\t1\t0\t0\t0\t0\n-Dimethoate\t1\t0\t0\t7\t1\t1\t1\t1\t0\t0\t1\t0\t0\t0\t0\t1\t2\t0\t0\t1\t0\t2\t1\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t1\t0\t0\t2\t1\t1\t1\t0\t1\t0\t2\t0\t0\t0\t0\t1\t0\t1\t3\t0\t0\t1\t0\t2\t1\t1\t1\t0\t2\t1\t1\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t4\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t3\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t1\t0\t0\t0\t0\t2\t0\t2\t0\t0\t0\t0\t0\t1\t4\t0\t0\t0\t0\t0\t2\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t2\t2\t1\t1\t0\t2\t2\t0\t0\t0\n-Dimethomorph\t0\t0\t0\t1\t22\t0\t0\t1\t0\t0\t0\t0\t2\t0\t2\t1\t1\t0\t1\t0\t1\t3\t1\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t1\t3\t2\t0\t2\t0\t0\t0\t0\t0\t0\t1\t0\t1\t0\t5\t5\t0\t2\t7\t1\t0\t0\t6\t0\t1\t4\t0\t0\t1\t2\t1\t5\t1\t3\t2\t0\t2\t4\t0\t4\t1\t1\t7\t3\t2\t0\t1\t1\t1\t0\t0\t2\t2\t0\t1\t1\t1\t3\t2\t1\t2\t3\t1\t1\t0\t1\t4\t1\t1\t4\t4\t1\t0\t0\t0\t1\t1\t0\t1\t0\t1\t2\t2\t1\t0\t1\t3\t1\t0\t0\t0\t0\t2\t0\t0\t3\t0\t1\t1\t1\t0\t7\t0\t1\t2\t2\t0\t0\t3\t2\t1\t0\t2\t1\t0\t7\t0\t0\t1\t0\t0\t1\t0\t1\t1\t1\t1\t1\t2\t4\t1\t1\t1\t1\n-Methamidophos\t0\t0\t0\t1\t0\t4\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\t1\t1\t1\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t0\t1\t0\t1\t1\t0\t0\t0\t0\t0\t0\t3\t0\t'..b'0\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\t6\t0\t0\t0\t5\t0\t19\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-Hydramethylnon\t0\t0\t0\t0\t1\t0\t0\t0\t3\t0\t0\t0\t3\t0\t5\t0\t0\t0\t0\t0\t1\t3\t0\t0\t0\t0\t0\t1\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t0\t0\t1\t0\t0\t1\t0\t0\t0\t0\t0\t0\t2\t0\t0\t0\t4\t0\t0\t0\t8\t0\t0\t0\t0\t0\t1\t2\t0\t8\t1\t5\t0\t0\t2\t1\t0\t1\t0\t4\t2\t2\t1\t0\t2\t2\t0\t0\t0\t2\t1\t2\t0\t2\t2\t4\t2\t0\t0\t16\t2\t2\t2\t0\t2\t2\t1\t9\t7\t0\t0\t0\t0\t2\t2\t1\t2\t2\t0\t1\t1\t1\t0\t0\t5\t1\t0\t1\t0\t0\t0\t1\t0\t0\t0\t1\t1\t1\t1\t5\t0\t1\t0\t3\t1\t2\t0\t2\t2\t0\t1\t0\t0\t5\t0\t0\t1\t0\t0\t3\t0\t47\t0\t0\t0\t0\t1\t1\t0\t1\t1\t0\n-Aminocarb_1\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-Aminocarb_2\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-Propamocarb_1\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-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' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/matches_test8_out.tsv --- a/test-data/similarity/matches_test8_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| b"@@ -1,387 +0,0 @@\n-\tPerylene_2H12\tPerylene\tPhenanthrene_2H10\tPhenanthrene\tAnthracene\tAcenaphthylene\tAcenaphthene\tFluoranthene\tPyrene\tpara-Terphenyl\tRetene\tBenzo[b]naphtho[2,1-d]thiophene\t2,3-Benzofluorene\tBenzo[ghi]fluoranthene\tTriphenylene\tBenzanthracene/Benzophenanthrene\tBenzofluoranthene\tBenzo(k)fluoranthene\tBenzo[e]pyrene\tBenzo(a)pyrene\tIndeno[1,2,3-cd]pyrene\tBenzo(g,h,i)perylene\tAnthanthrene\tDibenzanthracene\tCoronene\tDicofol\tBenzophenone\t2-tert-Butyl-4-methoxyphenol\tButylated hydroxytoluene\tBumetrizole\t4-Methylbenzophenone\t2,4,6-Tribromophenol\t2,6-Dichloro-4-nitroaniline\t1-Methylphenanthrene\tTriclosan\tDrometrizole\tEnzacamene\t2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol\tOctrizole\t1,2,7,9-Tetrachlorodibenzofuran\t2,2',3,4,5,5',6-Heptachlorobiphenyl\t2,4,6-Trichlorobiphenyl\t2,2',3,3',4,5',6,6'-Octachlorobiphenyl\tMirex\tbeta-Hexachlorocyclohexane\talpha-1,2,3,4,5,6-Hexachlorocyclohexane\tLindane\tdelta-Hexachlorocyclohexane\tepsilon-Hexachlorocyclohexane\tPentachlorobenzene\tHexachlorobenzene\t2,4'-Dichlorodiphenyldichloroethylene\t2,4'-Dichlorodiphenyldichloroethane\t2,4'-Dichlorodiphenyltrichloroethane\t1,2,7,9-Tetrachlorodibenzo-p-dioxin\t2,4,4'-Trichlorobiphenyl\t2,2',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5-Pentachlorobiphenyl\t2,2',3,4,4',5'-Hexachlorobiphenyl\t2,2',4,4',5,5'-Hexachlorobiphenyl\t2,2',3,4,4',5,5'-Heptachlorobiphenyl\t2,2',5,5'-Tetrachlorobiphenyl\t2,3',4,6-Tetrachlorobiphenyl\t2,3',5',6-Tetrachlorobiphenyl\t2,2',3,4',5-Pentachlorobiphenyl\t2,3,3',4,5-Pentachlorobiphenyl\t3,3',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5',6-Hexachlorobiphenyl\t2,3,3',4,5,6-Hexachlorobiphenyl\t2,3,3',4',5',6-Hexachlorobiphenyl\t2,3,3',4',5,6-Hexachlorobiphenyl\t2,3,3',4',5,5',6-Heptachlorobiphenyl\tcis-Prallethrin\ttrans-Prallethrin\tcis-Resmethrin\ttrans-Resmethrin\tcis-Tetramethrin\ttrans-Tetramethrin\tBifenthrin\tFenpropathrin\tcis-Phenothrin\ttrans-Phenothrin\tcis-Cyphenothrin\ttrans-Cyphenothrin\tFlucythrinate_isomer1\tFlucythrinate_isomer2\tcis-Fenvalerate\ttrans-Fenvalerate\tDeltamethrin\tChlorpyrifos oxon\tlambda-Cyhalothrin\tTefluthrin\tTransfluthrin\tcis-Permethrin\ttrans-Permethrin\tcis-Allethrin\ttrans-Allethrin\tcis-Cypermethrin_isomer1\ttrans-Cypermethrin_isomer1\tcis-Cypermethrin_isomer2\ttrans-Cypermethrin_isomer2\tcis-Cyfluthrin_isomer1\ttrans-Cyfluthrin_isomer1\tcis-Cyfluthrin_isomer2\ttrans-Cyfluthrin_Isomer2\t1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin\t1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin\tOctachlorodibenzo-p-dioxin\tOctachlorodibenzofuran\t1,2,3,7,8-Pentachlorodibenzofuran\t1,2,3,4,7,8-Hexachlorodibenzofuran\t1,2,3,4,6,7,8-Heptachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzo-p-dioxin\t1,2,3,7,8-Pentachlorodibenzo-p-dioxin\t2,3,4,5-Tetrabromo-6-chlorotoluene\t2,3,4,5,6-Pentabromotoluene\t2,3,4,5,6-Pentabromoethylbenzene\t2,3,5,6-Tetrabromo-p-xylene\tAllyl 2,4,6-tribromophenyl ether\t2-Bromoallyl(2,4,6-tribromophenyl) ether\tPentabromobenzene\tHexabromobenzene\t2,3,4,5,6-Pentabromobenzyl alcohol\t2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate\tsyn-Dechlorane plus\tanti-Dechlorane plus\talpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\tbeta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\t1,2,5,6-Tetrabromocyclooctane\t1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane\talpha-Amylcinnamaldehyde\ttrans-Cinnamaldehyde\tCitral (Geranial)\t1-Fluronaphthalene\talpha-Hexylcinnamaldehyde\tLilial\talpha-Amylcinnamyl alcohol\tEugenol\tIsoeugenol\t4-Methoxybenzyl alcohol\tMethyleugenol\tCinnamyl alcohol\tBenzyl alcohol\tEstragole\tBenzyl benzoate\tBenzyl cinnamate\tBenzyl salicylate\tCamphor\tEucalyptol\tCoumarin\tLimonene\tIsomethyl-alpha-ionone\tdelta-Iraldeine\tSafrole\tCashmeran\tCelestolide\tPhantolide\tTonalide\tTraseolide\tGalaxolide\tAldrin\tEndosulfan\tHeptachlor\tcis-Heptachlor epoxide\tEndosulfan sulphate\tEndrin ketone\ttrans-Chlordane\tcis-Chlordane\tEndrin aldehyde\tEndrin\t4,4'-Dichlorodiphenyldichloroethylene\tMethoxychlor\t4,4'-Dichlorodiphenyldichloroethane\t4,4'-Dichlorodiphenyltrichloroethane\tTris(4-tert-butylphenyl) phosphate\tTri-n-butyl-phosphate\tTris(1,3-dichloro-2-propy"..b'\t1\t1\t1\t3\t7\t4\t4\t10\t7\t4\t3\t1\t6\t5\t35\t14\t5\t1\t25\t17\t21\t19\t8\t8\t7\t31\t40\t11\t24\t6\t32\t29\t30\t25\t26\t12\t28\t19\t10\t20\t15\t20\t7\t12\t14\t6\t16\t20\t19\t18\t35\t34\t32\t36\t14\t44\t22\t17\t12\t8\t10\t24\t8\t11\t31\t25\t10\t22\t18\t13\t17\t4\t6\t32\t28\t30\t9\t26\t22\t20\t7\t8\t0\t13\t9\t37\t11\t26\t7\t29\t8\t7\t22\t21\t16\t25\t18\t19\t14\t13\t11\t27\t29\t24\t41\t4\t24\t33\t20\t23\t30\t21\t44\t8\t8\t24\t34\t11\t11\t11\t14\t14\t17\t10\t13\t16\t15\t19\t13\t10\t18\t14\t22\t15\t16\t39\t21\t14\t17\t32\t8\t8\t8\t35\t13\t15\t14\t13\t16\t50\t11\t30\t10\t13\t8\t22\t9\t2\t8\t10\t10\t29\t13\t23\t5\t4\t8\t45\t21\t10\t22\t5\t10\t15\t12\t25\t38\t23\t36\t23\t14\t18\t11\t3\t9\t22\t14\t5\t27\t19\t4\t11\t43\t32\t35\t30\t22\t16\t5\t11\t15\t10\t23\t29\t4\t16\t16\t2\t5\t27\t32\t12\t18\t24\t11\t14\t20\t33\t12\t26\t25\t10\t18\t15\t32\t21\t30\t21\t23\t13\t22\t59\t15\t15\t13\t24\t16\t30\t9\t16\t6\t3\t17\t15\t18\t8\t16\t8\t40\t49\t23\t3\t15\t10\t14\t34\t24\t11\t23\t5\t26\t10\t25\t41\t45\t33\t49\t49\t14\t5\t9\t18\t61\t77\t74\t24\t10\t88\t53\t82\t66\n-17-beta-Estradiol\t5\t3\t6\t4\t5\t5\t5\t2\t2\t10\t8\t8\t9\t4\t6\t5\t4\t4\t4\t4\t2\t0\t9\t1\t6\t16\t10\t16\t26\t27\t13\t15\t14\t6\t23\t16\t51\t15\t9\t6\t14\t9\t35\t1\t5\t6\t5\t7\t7\t0\t2\t7\t9\t9\t16\t8\t11\t8\t14\t16\t12\t9\t9\t8\t13\t9\t8\t11\t9\t11\t7\t13\t18\t19\t28\t27\t14\t7\t11\t21\t27\t25\t21\t19\t36\t27\t25\t26\t30\t13\t19\t12\t16\t19\t20\t11\t11\t30\t23\t22\t37\t21\t31\t23\t27\t0\t0\t0\t2\t5\t3\t2\t5\t6\t3\t2\t2\t5\t3\t28\t11\t5\t2\t19\t12\t15\t13\t7\t7\t5\t24\t30\t7\t13\t6\t25\t22\t22\t13\t18\t5\t17\t11\t5\t13\t10\t11\t4\t7\t7\t4\t7\t11\t15\t10\t23\t28\t30\t32\t12\t40\t16\t9\t8\t5\t6\t17\t4\t6\t22\t18\t7\t18\t12\t10\t14\t3\t5\t20\t18\t17\t8\t20\t12\t12\t7\t8\t1\t13\t8\t28\t12\t20\t4\t20\t4\t4\t15\t16\t12\t19\t15\t15\t14\t7\t7\t15\t20\t17\t33\t3\t19\t27\t15\t16\t24\t9\t36\t6\t5\t21\t29\t5\t10\t9\t10\t10\t11\t5\t10\t13\t11\t11\t7\t8\t13\t8\t15\t11\t11\t30\t12\t10\t8\t22\t6\t4\t5\t20\t8\t11\t11\t10\t14\t36\t6\t19\t4\t8\t6\t14\t4\t1\t4\t9\t6\t16\t9\t18\t4\t2\t5\t32\t14\t7\t13\t4\t6\t9\t10\t20\t27\t15\t27\t19\t11\t15\t8\t2\t6\t15\t6\t3\t22\t15\t3\t7\t32\t20\t25\t23\t17\t12\t3\t7\t11\t8\t17\t21\t2\t11\t13\t1\t4\t20\t24\t9\t14\t15\t7\t8\t13\t23\t8\t14\t18\t6\t12\t8\t22\t11\t20\t17\t17\t5\t13\t40\t15\t11\t7\t20\t9\t21\t8\t13\t4\t2\t12\t11\t13\t7\t12\t3\t28\t41\t20\t1\t10\t7\t11\t27\t18\t8\t14\t2\t20\t6\t19\t30\t34\t23\t33\t37\t9\t5\t9\t10\t51\t60\t56\t22\t7\t53\t67\t64\t50\n-Progesterone\t13\t5\t15\t10\t12\t10\t8\t10\t9\t20\t24\t15\t14\t10\t13\t12\t7\t8\t9\t7\t7\t7\t21\t6\t11\t28\t19\t40\t38\t48\t22\t35\t43\t17\t39\t24\t92\t18\t13\t11\t12\t19\t65\t2\t10\t11\t12\t12\t13\t5\t4\t19\t14\t21\t25\t15\t18\t13\t13\t16\t12\t18\t18\t15\t19\t13\t15\t15\t12\t14\t9\t12\t39\t44\t53\t47\t25\t21\t15\t42\t47\t45\t50\t44\t56\t41\t39\t46\t45\t18\t28\t20\t29\t24\t30\t43\t38\t49\t43\t41\t64\t38\t48\t39\t48\t6\t5\t1\t4\t6\t5\t6\t12\t9\t6\t7\t6\t10\t8\t52\t21\t10\t5\t46\t31\t19\t22\t15\t16\t13\t38\t46\t11\t40\t11\t40\t35\t37\t35\t36\t23\t39\t22\t15\t25\t17\t25\t7\t21\t28\t7\t24\t30\t31\t24\t59\t40\t40\t45\t15\t55\t24\t29\t15\t14\t15\t40\t11\t14\t41\t35\t21\t28\t22\t21\t18\t8\t7\t36\t30\t31\t11\t37\t30\t28\t12\t11\t3\t18\t23\t67\t24\t31\t14\t33\t8\t6\t25\t32\t16\t29\t18\t21\t30\t16\t15\t41\t48\t28\t61\t8\t25\t51\t21\t35\t38\t32\t69\t9\t7\t37\t27\t24\t12\t17\t21\t20\t21\t19\t14\t13\t14\t19\t15\t10\t14\t14\t20\t14\t15\t48\t33\t27\t24\t47\t7\t12\t18\t55\t16\t16\t16\t17\t14\t68\t14\t42\t20\t18\t13\t26\t12\t7\t9\t11\t14\t45\t20\t33\t17\t12\t9\t49\t33\t13\t35\t6\t14\t24\t18\t31\t51\t27\t48\t27\t24\t10\t14\t2\t13\t19\t18\t5\t35\t25\t6\t13\t72\t40\t45\t34\t35\t27\t7\t13\t20\t14\t25\t34\t10\t24\t17\t3\t8\t37\t39\t12\t31\t44\t20\t18\t39\t55\t12\t41\t37\t7\t31\t26\t47\t28\t41\t34\t32\t17\t25\t91\t19\t17\t24\t38\t18\t37\t9\t22\t10\t13\t22\t20\t22\t15\t28\t11\t56\t76\t30\t9\t17\t17\t24\t48\t25\t17\t32\t12\t33\t15\t29\t55\t69\t40\t73\t75\t15\t6\t11\t27\t81\t118\t90\t27\t13\t82\t64\t168\t113\n-Testosterone\t10\t3\t13\t8\t10\t9\t6\t9\t8\t20\t23\t16\t16\t5\t11\t9\t3\t4\t4\t3\t6\t6\t18\t5\t9\t25\t14\t37\t34\t38\t17\t33\t36\t16\t31\t18\t70\t16\t9\t10\t11\t18\t46\t2\t5\t7\t8\t7\t9\t3\t1\t16\t12\t19\t17\t14\t15\t11\t12\t12\t11\t17\t19\t14\t15\t11\t11\t11\t9\t11\t6\t10\t36\t38\t42\t43\t22\t20\t9\t28\t37\t36\t38\t34\t42\t31\t26\t34\t34\t15\t19\t15\t22\t15\t21\t37\t33\t36\t31\t28\t53\t30\t35\t27\t38\t2\t2\t0\t3\t3\t2\t2\t9\t8\t3\t3\t1\t4\t3\t45\t18\t5\t1\t37\t25\t18\t16\t11\t12\t11\t34\t43\t11\t37\t10\t35\t36\t34\t35\t33\t21\t39\t21\t14\t24\t13\t19\t5\t20\t25\t6\t23\t31\t29\t23\t56\t34\t33\t37\t16\t37\t21\t23\t11\t10\t9\t35\t8\t9\t35\t29\t18\t18\t18\t18\t17\t6\t6\t26\t17\t21\t8\t31\t18\t17\t7\t10\t1\t16\t23\t60\t23\t27\t8\t28\t6\t5\t19\t23\t12\t22\t16\t15\t21\t11\t7\t40\t43\t27\t52\t6\t20\t50\t20\t30\t34\t28\t62\t9\t6\t37\t25\t22\t11\t13\t19\t17\t18\t14\t9\t10\t11\t15\t11\t8\t11\t9\t16\t11\t12\t42\t33\t26\t19\t38\t6\t11\t14\t46\t15\t14\t14\t16\t11\t55\t12\t38\t18\t15\t9\t26\t12\t7\t8\t8\t14\t37\t17\t25\t14\t9\t8\t35\t34\t7\t25\t5\t15\t21\t20\t24\t43\t27\t36\t25\t23\t10\t12\t2\t12\t20\t16\t5\t28\t23\t3\t10\t65\t30\t38\t34\t31\t19\t8\t9\t18\t7\t17\t29\t6\t15\t17\t1\t4\t34\t34\t7\t19\t39\t14\t16\t35\t46\t11\t38\t27\t6\t28\t24\t36\t21\t32\t33\t33\t15\t21\t69\t19\t15\t20\t30\t10\t29\t7\t18\t9\t8\t16\t14\t16\t14\t24\t8\t41\t63\t25\t7\t15\t13\t14\t38\t21\t13\t27\t9\t27\t14\t18\t45\t52\t35\t56\t59\t13\t6\t10\t20\t52\t79\t64\t21\t13\t66\t50\t113\t130\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/recetox_gc-ei_ms_20201028.msp --- a/test-data/similarity/recetox_gc-ei_ms_20201028.msp Wed Sep 21 15:29:51 2022 +0000 +++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| b'@@ -1,57 +1,3 @@\n-NAME: Perylene_2H12\r\n-SCANNUMBER: -1\r\n-RETENTIONTIME: -1\r\n-RETENTIONINDEX: 2876\r\n-PRECURSORMZ: 264.16858\r\n-PRECURSORTYPE: [M]+\r\n-IONMODE: Positive\r\n-SPECTRUMTYPE: Centroid\r\n-FORMULA: C20H12\r\n-INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N\r\n-INCHI: \r\n-SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H]\r\n-AUTHORS: Price et al., RECETOX, Masaryk University (CZ)\r\n-COLLISIONENERGY: 70eV\r\n-INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS\r\n-INSTRUMENTTYPE: GC-EI-Orbitrap\r\n-IONIZATION: EI+\r\n-LICENSE: CC BY-NC\r\n-COMMENT: \r\n-Num Peaks: 33\r\n-116.05576\t29277\r\n-118.06992\t49651\r\n-128.0558\t37001\r\n-130.06996\t78584\r\n-130.57159\t17533\r\n-132.08408\t65686\r\n-132.5858\t12593\r\n-207.0322\t39569\r\n-222.08282\t13141\r\n-223.06346\t20762\r\n-225.04277\t18058\r\n-227.02202\t26370\r\n-232.11204\t30354\r\n-236.1405\t22796\r\n-252.09322\t8564\r\n-256.11212\t41765\r\n-257.11557\t8688\r\n-258.12622\t21742\r\n-259.13446\t11564\r\n-260.14041\t248997\r\n-261.14358\t51721\r\n-262.15466\t33597\r\n-263.16254\t63732\r\n-264.16858\t829577\r\n-265.01968\t18286\r\n-265.17191\t176460\r\n-266.17523\t18876\r\n-283.03036\t10261\r\n-287.00632\t11352\r\n-295.10288\t26727\r\n-299.06152\t33379\r\n-359.0282\t67046\r\n-400.98447\t17406\r\n-\r\n NAME: Perylene\r\n SCANNUMBER: -1\r\n RETENTIONTIME: -1\r\n@@ -92,44 +38,6 @@\n 253.09656\t402252\r\n 254.09985\t39987\r\n \r\n-NAME: Phenanthrene_2H10\r\n-SCANNUMBER: -1\r\n-RETENTIONTIME: -1\r\n-RETENTIONINDEX: 1827.1\r\n-PRECURSORMZ: 188.14029\r\n-PRECURSORTYPE: [M]+\r\n-IONMODE: Positive\r\n-SPECTRUMTYPE: Centroid\r\n-FORMULA: C14H10\r\n-INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N\r\n-INCHI: \r\n-SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]\r\n-AUTHORS: Price et al., RECETOX, Masaryk University (CZ)\r\n-COLLISIONENERGY: 70eV\r\n-INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS\r\n-INSTRUMENTTYPE: GC-EI-Orbitrap\r\n-IONIZATION: EI+\r\n-LICENSE: CC BY-NC\r\n-COMMENT: \r\n-Num Peaks: 17\r\n-76.02767\t185421\r\n-78.0418\t256858\r\n-80.05586\t881271\r\n-90.04181\t200162\r\n-92.06206\t537968\r\n-94.06999\t628791\r\n-156.08402\t836513\r\n-158.09808\t477819\r\n-160.11218\t2421148\r\n-161.11554\t310248\r\n-176.10866\t308983\r\n-184.11224\t2784543\r\n-185.11562\t445833\r\n-186.12637\t1283282\r\n-188.14029\t15115275\r\n-189.1436\t2312386\r\n-190.14688\t151400\r\n-\r\n NAME: Phenanthrene\r\n SCANNUMBER: -1\r\n RETENTIONTIME: -1\r\n@@ -212,46 +120,6 @@\n 179.08081\t1778803\r\n 180.08418\t132922\r\n \r\n-NAME: Acenaphthylene\r\n-SCANNUMBER: -1\r\n-RETENTIONTIME: -1\r\n-RETENTIONINDEX: 1501\r\n-PRECURSORMZ: 152.06192\r\n-PRECURSORTYPE: [M]+\r\n-IONMODE: Positive\r\n-SPECTRUMTYPE: Centroid\r\n-FORMULA: C12H8\r\n-INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N\r\n-INCHI: \r\n-SMILES: C1=CC2=C3C1=CC=CC3=CC=C2\r\n-AUTHORS: Price et al., RECETOX, Masaryk University (CZ)\r\n-COLLISIONENERGY: 70eV\r\n-INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS\r\n-INSTRUMENTTYPE: GC-EI-Orbitrap\r\n-IONIZATION: EI+\r\n-LICENSE: CC BY-NC\r\n-COMMENT: \r\n-Num Peaks: 19\r\n-74.01511\t482670\t"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"\r\n-75.02295\t550365\t"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"\r\n-76.03077\t725415\t"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"\r\n-77.03858\t588033\t"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"\r\n-86.01511\t256400\t"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"\r\n-87.02298\t375648\t"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"\r\n-91.05425\t2992018\t"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"\r\n-92.06201\t1652944\t"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"\r\n-93.06988\t906934\t"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"\r\n-98.01514\t483853\r\n-99.02294\t312809\t"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"\r\n-126.04639\t589350\r\n-149.03862\t414697\t"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"\r\n-150.04639\t3781501\r\n-151.05417\t3142749\t"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"\r\n-152.06192\t21881232\t"Theoretical m/z 152.062058, Mass diff 0 (0.91 ppm), SMILES C=1C=C2C=CC=C3C=CC(C1)=C23, Annotation [C12H8]+, Rule of'..b'pm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True"\r\n-187.14806\t422332\t"Theoretical m/z 187.148122, Mass diff 0 (0.33 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True"\r\n-188.1559\t151252\t"Theoretical m/z 188.155947, Mass diff 0 (0.25 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-6H]+, Rule of HR False"\r\n-189.12735\t68862\t"Theoretical m/z 189.127389, Mass diff 0 (0.21 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True"\r\n-189.16364\t163919\t"Theoretical m/z 189.163772, Mass diff 0 (0.7 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-5H]+, Rule of HR True"\r\n-190.13504\t97146\r\n-195.11685\t57370\t"Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"\r\n-197.13249\t50230\t"Theoretical m/z 197.132481, Mass diff 0 (0.04 ppm), SMILES C=C3CCC2C(CCC1CCCC12)C3C, Annotation [C15H24-7H]+, Rule of HR True"\r\n-199.14803\t221936\t"Theoretical m/z 199.148122, Mass diff 0 (0.46 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-7H]+, Rule of HR True"\r\n-200.15579\t108028\r\n-201.16364\t216321\t"Theoretical m/z 201.163772, Mass diff 0 (0.65 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-5H]+, Rule of HR True"\r\n-202.17162\t208618\r\n-203.14304\t1200123\t"Theoretical m/z 203.143035, Mass diff 0 (0.02 ppm), SMILES OC3CCC2C3(CCC1C(C)CCCC12), Annotation [C14H24O-5H]+, Rule of HR True"\r\n-204.14627\t283454\r\n-206.16646\t32118\r\n-209.13243\t45976\t"Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"\r\n-211.14809\t272618\t"Theoretical m/z 211.148132, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"\r\n-212.15134\t57168\r\n-213.16373\t355360\t"Theoretical m/z 213.163773, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"\r\n-214.16698\t92310\r\n-215.143\t60304\t"Theoretical m/z 215.143035, Mass diff 0 (0.16 ppm), SMILES OC3CCC2C3(CCC1C(C(=C)CCC12)C), Annotation [C15H24O-5H]+, Rule of HR True"\r\n-216.15102\t55312\r\n-217.15874\t113508\t"Theoretical m/z 217.158691, Mass diff 0 (0.23 ppm), SMILES OC3CCC2C3(CCC1C2(CCCC1(C)(C))), Annotation [C15H26O-5H]+, Rule of HR True"\r\n-218.16704\t51076\r\n-226.17177\t37673\r\n-227.1797\t204277\t"Theoretical m/z 227.179433, Mass diff 0 (1.18 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30-7H]+, Rule of HR True"\r\n-228.1873\t842856\r\n-229.1588\t359919\t"Theoretical m/z 229.158691, Mass diff 0 (0.48 ppm), SMILES OC3CCC2C3(CCC1C2(CCC(=C)C1(C)(C))), Annotation [C16H26O-5H]+, Rule of HR True"\r\n-230.16186\t41138\r\n-231.17433\t428563\t"Theoretical m/z 231.174335, Mass diff 0 (0.02 ppm), SMILES O=C3C=C2CCC1C(C)CCCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True"\r\n-232.17703\t61957\r\n-237.16373\t184777\t"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"\r\n-238.16693\t38109\r\n-241.15854\t66162\t"Theoretical m/z 241.158691, Mass diff 0 (0.62 ppm), SMILES O=C3C=C2CCC1C(CC)CCCC1C2(C)CC3, Annotation [C17H26O-5H]+, Rule of HR True"\r\n-242.16649\t51489\r\n-245.19052\t102650\t"Theoretical m/z 245.189996, Mass diff 0.001 (2.14 ppm), SMILES OC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C17H28O-3H]+, Rule of HR True"\r\n-246.19786\t1126362\r\n-247.2011\t212107\r\n-252.18724\t143505\r\n-255.17436\t288345\t"Theoretical m/z 255.174341, Mass diff 0 (0.08 ppm), SMILES O=C3C=C2CCC1C4CCCC4(CCC1C2(C)CC3), Annotation [C18H26O-3H]+, Rule of HR True"\r\n-256.17764\t54890\r\n-259.16943\t50245\t"Theoretical m/z 259.169244, Mass diff 0 (0.72 ppm), SMILES O=C3C=C2CCC1C(C)C(CO)CCC1C2(C)CC3, Annotation [C17H26O2-3H]+, Rule of HR True"\r\n-260.17758\t70396\r\n-270.19791\t397018\r\n-271.20062\t89701\r\n-273.18549\t199263\t"Theoretical m/z 273.184894, Mass diff 0.001 (2.18 ppm), SMILES O=C3C=C2CCC1C4CCC(O)C4(CCC1C2(C)CC3), Annotation [C18H26O2-H]+, Rule of HR True"\r\n-274.18863\t88305\r\n-288.20841\t1123316\t"Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False"\r\n-289.21173\t220898\r\n-\r\n-\r\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test1_out.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test1_out.json Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| b'@@ -0,0 +1,1 @@\n+{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C001", "retention_time": 38.74, "retention_index": null, "peaks_json": [[138.9121, 10186226.0], [148.9337, 1008656.0], [175.0641, 26780143.0], [186.1095, 2675456.0], [196.8658, 21390430.0], [198.8647, 21688594.0], [200.8848, 7742528.0], [206.9034, 26130980.0], [216.9205, 32607700.0], [234.0134, 2550129.0], [254.8252, 23747536.0], [256.8215, 31377637.0], [258.8237, 15532799.0], [266.8652, 9805546.0], [268.8537, 3090354.0], [306.9914, 3169316.0], [312.7841, 10051801.0], [316.7777, 10734168.0], [322.8157, 6317648.0], [324.9549, 8619910.0], [334.849, 4178412.0], [342.8093, 3285552.0], [349.9455, 2050695.0], [350.9875, 6150799.0], [351.941, 1965882.0], [366.8281, 3253770.0], [370.7418, 9765463.0], [372.7383, 19374863.0], [382.8218, 12815572.0], [384.8177, 8311500.0], [392.7685, 10913351.0], [413.2664, 3965867.0], [426.7772, 5431633.0], [428.7834, 8554675.0], [434.7287, 9943329.0], [436.8161, 3705247.0], [440.7322, 10603010.0], [442.7401, 8271752.0], [450.7016, 8762673.0], [460.7076, 4528973.0], [462.7862, 2123666.0], [484.7242, 4273989.0], [486.7743, 4886062.0], [488.6825, 12267966.0], [492.744, 7662344.0], [494.8953, 7188793.0], [498.8794, 6811405.0], [500.8484, 6520691.0], [502.7832, 3567833.0], [510.763, 4989757.0], [518.7415, 4243468.0], [546.6093, 7177067.0], [550.6949, 6104789.0], [566.5977, 5171811.0], [612.6927, 2005587.0], [676.6436, 1982714.0], [800.4451, 2792137.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C002", "retention_time": 520.25, "retention_index": null, "peaks_json": [[131.1733, 1971789.0], [267.2688, 6103973.0], [279.0196, 1946255.0], [289.6491, 46498377.0], [301.1565, 15185412.0], [309.1649, 18045974.0], [310.1623, 295359836.0], [311.1658, 13124727.0], [312.0296, 38757284.0], [330.6757, 12666597.0], [525.375, 1073323842.0], [526.3783, 181668883.0], [527.3812, 23642795.0], [551.3321, 111616808.0], [552.3348, 28340614.0], [553.3314, 2609936.0], [562.3269, 7538206.0], [578.2905, 7578406.0], [619.3008, 4742103.0], [624.296, 11790213.0], [813.5403, 25060147.0], [814.5336, 5865975.0], [955.1171, 2322927.0], [1047.7378, 150394804.0], [1048.7399, 90978863.0], [1049.7432, 29946438.0], [1050.7453, 6807767.0], [1069.7158, 5074652.0], [1074.1979, 3402288.0], [1075.1968, 33352763.0], [1076.2004, 10417953.0], [1101.6535, 2023916.0], [1206.3127, 3738816.0], [1216.8041, 4439324.0], [1217.807, 3565334.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C003", "retention_time": 483.67, "retention_index": null, "peaks_json": [[265.2529, 11366224.0], [266.2564, 1420444.0], [279.6362, 29849749.0], [280.6546, 8848921.0], [288.6414, 202172046.0], [378.2093, 15309961.0], [379.1966, 2902366.0], [522.3565, 4089569222.0], [523.354, 1201714423.0], [549.3267, 63300808.0], [576.2749, 7386007.0], [577.3074, 2354251.0], [617.2778, 2323470.0], [625.4543, 4040374.0], [796.9808, 13576738.0], [797.9841, 6368973.0], [809.9883, 12596682.0], [810.9916, 6601055.0], [1043.7028, 144351468.0], [1044.7068, 83271854.0], [1045.706, 27998321.0], [1046.7131, 6505178.0], [1058.1594, 20718345.0], [1059.1626, 6608764.0], [1071.1639, 15461047.0], [1072.1671, 5096642.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "24", "compound_name": "C004", "retention_time": 473.48, "retention_index": null, "peaks_json": [[124.1405, 6517662.0], [170.2437, 1237313.0], [275.6336, 28001849.0], [296.147, 190395687.0], [482.3247, 145772322.0], [483.3283, 36245876.0], [496.34, 12577588056.0], [497.3442, 3337125302.0], [498.3462, 532285213.0], [499.3493, 68176083.0], [770.964, 49250157.0], [771.9675, 22666873.0], [783.9721, 9839299.0], [784.9749, 3622908.0], [949.6233, 8009033.0], [950.62'..b'5519181707221115, 1], [0.0, 0], [0.0, 0], [0.0019222675998802402, 1], [0.0, 0], [0.006361969507425509, 2], [0.020274153669902494, 3], [0.017517104899474972, 1], [0.0, 0], [0.0, 0], [0.011955078756829818, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.011381869280662654, 2], [0.0, 0], [0.0, 0], [0.040543958124585944, 1], [0.0008178767212134002, 1], [0.0, 0], [0.0, 0], [0.005670274191001168, 1], [0.017313471143856486, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0008514601258333194, 1], [0.026334935904595114, 1], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.00039771420418687587, 1], [4.920409691033264e-05, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0013688419859179705, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0012932520287310416, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0010350795213821488, 1], [0.0, 0], [0.005220131896413382, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.00041700791188063903, 2], [0.00042911042717726856, 3], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.00810426228305399, 1], [0.0, 0], [0.0017914424466763802, 1], [0.000558207243274732, 1], [0.0, 0], [3.0727899170534577e-06, 1], [0.0, 0], [0.001200605516845171, 1], [0.016205568468406192, 3], [0.0, 0], [0.0003490131371939824, 1], [0.0012777731679730743, 1], [1.5186307992169529e-05, 1], [0.0009349245322469299, 3], [0.0002621230171312692, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0004253169742294291, 1], [0.0, 0]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [6.58229030248094e-05, 1], [0.0, 0], [0.0, 0], [2.446654442400292e-05, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [2.158432356442278e-05, 1], [0.0, 0], [0.0, 0], [0.0, 0], [1.042176430293052e-06, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [1.0756853043872807e-05, 2], [0.0, 0], [1.0328107820449307e-06, 1], [0.0011763296355585277, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0015107038247838176, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0005521035532025616, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.006960910397590913, 1], [0.008227393532896343, 3], [0.0, 0], [0.0, 0], [0.003108683139316554, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.007409589227651824, 1], [0.09234973475736206, 1], [0.0, 0], [0.0, 0], [0.022252246905890102, 4], [0.0, 0], [0.019737608617704024, 1], [0.00031096878396815933, 1], [0.0345091397314379, 1], [0.11775324981062069, 1], [0.28004814632763314, 3], [0.0, 0], [0.0, 0], [0.026281168576484135, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0018303163274005687, 1], [0.0, 0], [0.0, 0], [0.0008172798650456041, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.06035755813969004, 3], [0.011673031727211581, 2]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [1.9721604555814565e-05, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.00039664571613187715, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]]]}\n\\ No newline at end of file\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test1_out.tsv --- a/test-data/similarity/scores_test1_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,175 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-C001\t1.0\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\t0.0\t0.01131824210476606\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\t0.0\t0.0\t0.0\t0.048050183216295894\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\t0.0\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\t0.0\t0.0\t0.0\t0.0\n-C002\t0.0\t1.0\t0.0\t0.0\t0.0\t0.0\t0.0\t9.826519226227062e-05\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\t0.058818978905494305\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\t0.012123553350886735\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\t0.003604401443170206\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\t0.0\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\n-C003\t0.0\t0.0\t1.0\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\t0.0\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\t0.001996725260781092\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\t0.003441767933265955\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\t0.0\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\n-C004\t0.0\t0.0\t0.0\t1.0\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\t2.962804993140071e-05\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\t0.0040278645118103865\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\t0.0\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\t0.0\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\n-C005\t0.0\t0.0\t0.0\t0.0\t0.9999999999999992\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\t'..b'.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\t0.18149359661870704\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\t0.0\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\t1.0\t0.0\t0.0\t0.0\t0.0\t0.0\n-C170\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\t0.2793597601790586\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\t0.0\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\t0.0\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\t0.0\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\t1.0\t0.0\t0.0\t0.0\t0.0\n-C171\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\t0.030541540271258622\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\t0.0\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\t0.0\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\t0.0\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\t1.0\t0.0\t0.0\t0.0\n-C172\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\t0.0\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\t0.0\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\t0.9156381551854462\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\t0.0\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\t1.0\t0.0\t0.0\n-C173\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\t0.0\t0.00045173712879657656\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\t0.14221557456489292\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\t0.0\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\t0.0\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\t1.0\t0.0\n-C174\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\t0.0\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\t0.0\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\t0.0\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t1.0\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test2_out.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test2_out.json Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| b'@@ -0,0 +1,1 @@\n+{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "collision_energy": "", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"145.06491": "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"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "collision_energy": "", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"112.07591": "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", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "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", "238.08437": "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"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "collision_energy": "", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0'..b', 2], [6.932179507489616e-05, 2], [0.009409539133589516, 4], [0.007853290243932564, 8], [0.0004251026224145782, 3], [0.004851525009980412, 3], [0.002316715000724008, 4], [0.0, 0], [0.0024536891814221423, 5], [0.0, 0], [0.0, 0], [0.0009568700243380552, 1], [0.0, 0], [1.2682782292908576e-05, 1], [0.00035372089119100686, 1], [0.0, 0], [0.0, 0], [0.00019532961465025935, 1], [0.0007449280704076819, 1], [0.0006070307887188872, 3], [0.0, 0], [0.008405179318406656, 2], [0.0, 0], [0.06059234768905473, 5], [0.04007587841437244, 7], [0.0, 0], [0.011192609898471699, 3], [0.05007411887473937, 1], [0.11083177441713818, 4], [0.00041472952800485167, 2], [0.0, 0], [0.0002443181917148464, 1], [0.018417594020478472, 1], [0.010756665957563824, 1]], [[0.0, 0], [0.0, 0], [0.015590543256883976, 2], [0.04566648744942041, 1], [5.931306182041711e-06, 1], [0.0, 0], [0.03353471802351476, 2], [0.0, 0], [0.0016641176911516493, 1], [0.011667998101389831, 2], [0.00013501455706461823, 2], [0.0005641822404665421, 1], [0.013565745106156183, 3], [0.0022081590773529217, 2], [0.0, 0], [2.755827193743529e-05, 1], [0.0, 0], [0.0007386957430155464, 1], [0.004966786726868895, 2], [0.0, 0], [0.0, 0], [0.0010661461087560196, 2], [0.0, 0], [0.001063292846857611, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.000606881881809848, 1], [0.002186896434193792, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.12865769017257328, 1], [0.028190890883599714, 4], [0.0005044163468766756, 1], [0.0, 0], [0.0, 0], [0.002886337967280529, 1], [0.0559715028711476, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0002158797917780897, 1], [0.00620360880796666, 2], [0.0, 0], [0.0007355365822429641, 3], [0.0, 0], [0.0007942591768873767, 1], [0.0, 0], [0.00010209303249019821, 2], [0.00019287244985231734, 1], [0.0, 0], [0.0, 0], [0.00016324733223990588, 2], [9.721355793156336e-06, 1], [0.0, 0], [0.0, 0], [4.652016835129338e-05, 1], [0.0, 0], [0.019877538355056665, 1], [0.0, 0], [0.0, 0], [0.0021026011257930747, 1], [0.0008375181541441654, 3], [0.0, 0], [2.8019476783829662e-05, 1], [0.0, 0], [0.00126319178728046, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.033408666281750724, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.00022237422701605942, 1], [0.0, 0], [0.0, 0], [0.002265272552324613, 1], [0.0, 0], [0.000234866112352408, 1], [0.0009646911431102235, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0001427118212822249, 1], [0.0015640758643172626, 1], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.027845060459883365, 1], [0.0005869184307697094, 1], [0.0, 0], [0.0, 0], [0.002177606309783109, 1], [0.0011879375171201744, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.00024257932792313028, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.029015752159248828, 1], [0.012882620708157606, 1], [0.09087822963404141, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.016369110194600803, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0009837491848604097, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0010871277430062854, 1], [0.006379222433724256, 2], [0.0, 0], [0.0, 0], [0.07844880045683728, 1], [0.003552995338630374, 1], [0.00675497126450081, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.020492592767589624, 1], [0.0004882302811255579, 1], [0.03692178564115823, 1], [0.0, 0], [0.0, 0], [0.05107327151527259, 1], [0.0, 0], [0.0013454548424030402, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.00023077527573114648, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0034920044529350115, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.05588674606358348, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.10402095547417871, 1], [0.004711174266112351, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]]]}\n\\ No newline at end of file\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test3_out.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test3_out.json Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| b'@@ -0,0 +1,1 @@\n+{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineHungarian", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C001", "retention_time": 38.74, "retention_index": null, "peaks_json": [[138.9121, 10186226.0], [148.9337, 1008656.0], [175.0641, 26780143.0], [186.1095, 2675456.0], [196.8658, 21390430.0], [198.8647, 21688594.0], [200.8848, 7742528.0], [206.9034, 26130980.0], [216.9205, 32607700.0], [234.0134, 2550129.0], [254.8252, 23747536.0], [256.8215, 31377637.0], [258.8237, 15532799.0], [266.8652, 9805546.0], [268.8537, 3090354.0], [306.9914, 3169316.0], [312.7841, 10051801.0], [316.7777, 10734168.0], [322.8157, 6317648.0], [324.9549, 8619910.0], [334.849, 4178412.0], [342.8093, 3285552.0], [349.9455, 2050695.0], [350.9875, 6150799.0], [351.941, 1965882.0], [366.8281, 3253770.0], [370.7418, 9765463.0], [372.7383, 19374863.0], [382.8218, 12815572.0], [384.8177, 8311500.0], [392.7685, 10913351.0], [413.2664, 3965867.0], [426.7772, 5431633.0], [428.7834, 8554675.0], [434.7287, 9943329.0], [436.8161, 3705247.0], [440.7322, 10603010.0], [442.7401, 8271752.0], [450.7016, 8762673.0], [460.7076, 4528973.0], [462.7862, 2123666.0], [484.7242, 4273989.0], [486.7743, 4886062.0], [488.6825, 12267966.0], [492.744, 7662344.0], [494.8953, 7188793.0], [498.8794, 6811405.0], [500.8484, 6520691.0], [502.7832, 3567833.0], [510.763, 4989757.0], [518.7415, 4243468.0], [546.6093, 7177067.0], [550.6949, 6104789.0], [566.5977, 5171811.0], [612.6927, 2005587.0], [676.6436, 1982714.0], [800.4451, 2792137.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C002", "retention_time": 520.25, "retention_index": null, "peaks_json": [[131.1733, 1971789.0], [267.2688, 6103973.0], [279.0196, 1946255.0], [289.6491, 46498377.0], [301.1565, 15185412.0], [309.1649, 18045974.0], [310.1623, 295359836.0], [311.1658, 13124727.0], [312.0296, 38757284.0], [330.6757, 12666597.0], [525.375, 1073323842.0], [526.3783, 181668883.0], [527.3812, 23642795.0], [551.3321, 111616808.0], [552.3348, 28340614.0], [553.3314, 2609936.0], [562.3269, 7538206.0], [578.2905, 7578406.0], [619.3008, 4742103.0], [624.296, 11790213.0], [813.5403, 25060147.0], [814.5336, 5865975.0], [955.1171, 2322927.0], [1047.7378, 150394804.0], [1048.7399, 90978863.0], [1049.7432, 29946438.0], [1050.7453, 6807767.0], [1069.7158, 5074652.0], [1074.1979, 3402288.0], [1075.1968, 33352763.0], [1076.2004, 10417953.0], [1101.6535, 2023916.0], [1206.3127, 3738816.0], [1216.8041, 4439324.0], [1217.807, 3565334.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C003", "retention_time": 483.67, "retention_index": null, "peaks_json": [[265.2529, 11366224.0], [266.2564, 1420444.0], [279.6362, 29849749.0], [280.6546, 8848921.0], [288.6414, 202172046.0], [378.2093, 15309961.0], [379.1966, 2902366.0], [522.3565, 4089569222.0], [523.354, 1201714423.0], [549.3267, 63300808.0], [576.2749, 7386007.0], [577.3074, 2354251.0], [617.2778, 2323470.0], [625.4543, 4040374.0], [796.9808, 13576738.0], [797.9841, 6368973.0], [809.9883, 12596682.0], [810.9916, 6601055.0], [1043.7028, 144351468.0], [1044.7068, 83271854.0], [1045.706, 27998321.0], [1046.7131, 6505178.0], [1058.1594, 20718345.0], [1059.1626, 6608764.0], [1071.1639, 15461047.0], [1072.1671, 5096642.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "24", "compound_name": "C004", "retention_time": 473.48, "retention_index": null, "peaks_json": [[124.1405, 6517662.0], [170.2437, 1237313.0], [275.6336, 28001849.0], [296.147, 190395687.0], [482.3247, 145772322.0], [483.3283, 36245876.0], [496.34, 12577588056.0], [497.3442, 3337125302.0], [498.3462, 532285213.0], [499.3493, 68176083.0], [770.964, 49250157.0], [771.9675, 22666873.0], [783.9721, 9839299.0], [784.9749, 3622908.0], [949.6233, 8009033.0], [950'..b'645, 6627839.0], [341.051986399316, 1671451.0], [342.996634492902, 3939816.0], [345.115297423962, 3938049.0], [358.067243216398, 3526875.0], [361.025211906011, 6516476.0], [388.003000430725, 3422825.0], [388.073272089579, 4224454.0], [399.005054559559, 4141766.0], [401.984326631505, 5585170.0], [402.98179623463, 3562508.0], [416.036473280551, 7221552.0], [417.033665098569, 4129234.0], [417.087073648909, 1945166.0], [418.994970709551, 2648178.0], [430.088321970134, 10765018.0], [431.085366629672, 6887942.0], [473.09370665615, 2502410.0], [475.002854889036, 2969642.0], [475.14184210128, 30625723.0], [477.070907310139, 2271450.0], [489.055479984185, 1973511.0], [503.107930410573, 2407435.0], [549.092119293556, 2513579.0], [552.160354111203, 1673065.0], [565.143723544965, 3485979.0], [610.132183060405, 1997085.0], [625.181479977537, 3872339.0], [697.202597429349, 2820429.0]]}], "scores": [[[0.0, 0], [0.0, 1], [0.0, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 3], [0.0, 1], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 2], [0.0, 3], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 2], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.0, 1], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 2], [0.0, 3], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 1], [0.0, 3], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 1], [0.0, 3], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 2], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]], [[0.0, 0], [0.0, 1], [0.0, 3], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 4], [0.0, 0], [0.0, 1], [0.0, 1], [0.0, 1], [0.0, 1], [0.0, 3], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 3], [0.0, 2]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]]]}\n\\ No newline at end of file\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test3_out.tsv --- a/test-data/similarity/scores_test3_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,387 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-Perylene_2H12\t0.0\t0.0\t0.0005256270959446041\t0.0\t0.03073097535576865\t0.0\t0.0\t6.245570704427149e-05\t0.0\t0.0\t0.0\t0.0\t0.004564716964324222\t0.0\t0.0\t0.013203066603708824\t0.0\t0.0\t0.0\t0.00039214513461787934\t0.0\t0.0\t0.0007918167287744314\t0.0\t0.0\t0.0004447561432835879\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.014053019016690342\t0.0\t0.0\t0.0\t0.0\t0.0\t0.010864712316628122\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\t0.1457986453664692\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.07136533213674005\t0.0\t0.0\t0.0\t0.0\t0.0\t0.008502864326957613\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\t0.008332485011325066\t0.06707997408159612\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.014331972335452473\t0.0\t0.00279044697331512\t0.0\t0.0\t0.0\t0.0\t0.08644538826313944\t0.0\t0.0230223502665467\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.05194618366505897\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\t0.07451431952403163\t0.0\t0.0\t0.0\t0.0\t0.008606424963572753\t0.0\t0.0\t0.0\t0.0\t0.0\t0.029465908012253836\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.06765194944236241\t0.0\t0.0\n-Perylene\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0032741303817077237\t0.0\t0.01059895859620056\t0.0\t0.0\t0.011988179251417755\t0.004445067503941489\t0.0\t0.0\t0.0\t0.0\t0.0\t0.010205422020394999\t0.0\t0.0\t0.07094451588225481\t0.0\t0.0\t0.0012435925952213776\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0028113782310797255\t0.0\t0.0\t0.0015057844692663734\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\t0.015722861787553524\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.04875136828344371\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\t0.023395854503055747\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\t0.07014255094522087\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\n-Phenanthrene_2H10\t0.0024478437470211957\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.044583058787688194\t0.0\t0.0\t0.010556784103056164\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.053243824199748255\t0.0\t0.7408591267092633\t0.0\t0.0\t0.0\t0.0\t0.12202560685242986\t0.04568269717012136\t0.004157278401108382\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\t0.0\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\t0.028649962860904238\t0.0\t0.0391645806143903\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\t0.0\t0.0\t0.008485163950429123\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\t0.004892255878207329\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\t0.027071584755955534\t0.0\t0.0\t0.0\n-Phenanthrene\t0.00561720665430217\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0014924956391185538\t0.12453944133920959\t0.0\t0.087078422418'..b'5369148999\t0.0\t0.0\t0.0\t0.05477359359289294\t0.014982137997848574\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.011712224528606202\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n-Progesterone\t0.009204773873174418\t0.0003433200025161085\t0.0\t0.0007924296222333302\t0.0\t0.0\t0.009441153443328694\t0.005947519671344408\t0.0\t0.0005356814581771544\t0.006215857342936553\t0.0\t0.009417667003961789\t0.009918679539108183\t0.00023339501999512072\t0.02671768716952186\t0.00030790986345821436\t0.0\t0.0\t0.0013743163821902838\t0.01723317359032806\t0.0\t0.031565466787107484\t0.012448459343477094\t0.0\t0.007750527312298496\t0.0070234525583043545\t0.02059761160321701\t0.023913761352649478\t0.011281962106545012\t1.6426994248357484e-05\t0.0\t0.03697516657930819\t0.033662224880288756\t0.0\t0.0\t0.023540677910418206\t0.0\t0.036138976947232074\t0.02542494090112982\t0.0\t0.0\t0.011503400057545196\t0.0\t0.00020822196303031898\t0.0\t0.0\t0.0\t0.0\t0.0014763317286047445\t0.0\t0.0012583838846539634\t0.0\t0.003999037208194656\t0.013710430439412245\t0.0013524730258847118\t0.007867754340786993\t0.040527384587716785\t0.010996257146538806\t0.0\t0.0\t0.06835446607134321\t0.0\t0.0\t0.008591363167784043\t0.0\t0.0\t0.0\t0.0\t0.0\t0.007090284250167511\t0.008465564938609326\t0.08040814196887734\t0.0\t0.028294996723359764\t0.0\t0.0\t0.0038398141926578064\t0.16023981186600048\t0.04805946943116568\t0.037035561711554706\t0.0\t0.0005120942309216829\t0.0\t0.0\t0.03494182656191998\t0.0\t0.0\t0.027888357150312005\t0.01258535522221259\t0.03740123828771993\t0.008517825868349588\t0.00913703375472102\t0.0\t0.0\t0.0\t0.0\t0.0\t0.029300775267851735\t0.0\t0.0\t0.0\t0.01295087988307018\t0.0005955124138932553\t0.0\t0.0\t0.0\t0.005304965226057589\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.039134050766579234\t0.2714869727438596\t0.003527160692631183\t0.0\t0.0\t0.020497841819279862\t0.0\t0.002511329287084922\t0.0\t0.3500845873047567\t0.0\t0.002239902702309837\t0.0\t0.005491138035803363\t0.0\t0.0\t0.011672805021412769\t0.02568290039984708\t0.07006608189710377\t0.018632962351792192\t0.0\t0.04153373284622605\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00786791970310509\t0.0\t0.047481418502903334\t0.0\t0.0\t0.0\t0.10974594417370813\t0.034291658672408076\t0.0\t0.023165391809283516\t0.0\t0.0\t0.0\t0.0002833417563650782\t0.0\t0.0\t0.0\t0.026807362599866824\t0.003975994609085822\t0.0\t0.0\t0.0\t0.0\t0.0\t0.06458445415629567\t0.013061309028202963\t0.0\t0.0\n-Testosterone\t0.00963321193050066\t0.00024864315729290006\t0.0\t0.00023222574210458811\t0.0009261428396286391\t0.0\t0.0\t0.00040034384039336243\t0.0\t6.734322542065858e-05\t0.0016889974488375878\t0.0\t0.1780813812315969\t0.007271975837211051\t0.0001534940265342155\t0.027912903539727703\t0.0\t0.0\t0.0\t0.0005797401705402813\t0.01109882605223559\t0.0\t0.024485309434567656\t0.020836980610370613\t0.0\t0.004730656796420955\t0.009055625850088012\t0.01764485751937845\t0.0342974876068616\t0.003171910470299864\t0.0\t0.0\t0.039580956813763224\t0.008699485073663131\t0.0\t0.0\t0.027921629937492445\t0.0\t0.011883152521337894\t0.00473955367711716\t0.0\t0.0\t0.06041370798509162\t0.0\t0.042697154051077546\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0028714022903154834\t0.021418156386493012\t0.0015186515255164064\t0.006270179831850896\t0.029915893967898583\t0.00688460931497788\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.001333543171051696\t0.0\t0.08702752210600657\t0.0\t0.03171198034450119\t0.0\t0.0\t0.0\t0.0\t0.0007660193758873158\t0.010813507002141582\t0.0\t0.0\t0.0\t0.0\t0.004200894168035819\t0.0\t0.0\t0.02349484368553467\t0.01816654272894712\t0.06339867284692742\t0.00859117181156952\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.11646566920503162\t0.0\t0.0\t0.0\t0.0\t0.0031342530947578136\t0.0\t0.15489171142643712\t0.0\t0.013048242174815912\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.001658310433454475\t0.03949452321180806\t0.0\t0.0\t0.0\t0.021990926351807643\t0.0\t0.13014922112429483\t0.0\t0.18331721895001493\t0.0\t0.0014411200837741657\t0.0\t0.0\t0.0\t0.0\t0.010921053413542842\t0.00943243671087211\t0.06421886680272976\t0.025882956568067213\t0.0\t0.03618383380922253\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0006655628265325035\t0.0\t0.026485058850513155\t0.0\t0.0\t0.0\t0.10783284756046711\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\t0.12344754627650137\t0.0\t0.0\t0.0\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test4_out.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test4_out.json Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| b'@@ -0,0 +1,1 @@\n+{"__Scores__": true, "similarity_function": {"__Similarity__": "NeutralLossesCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0, "ignore_peaks_above_precursor": true}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-E'..b'184, 1], [0.1164944277710488, 27], [0.013509973424897055, 10], [0.03985367849716299, 8], [0.0012060403391046337, 3], [0.11935916738712983, 12], [0.0019639190156446325, 4], [0.0013748628337669718, 5], [0.0317854774013463, 1], [0.1558977110222132, 19], [0.014345386694957156, 8], [0.015208293160793463, 7], [0.004975840661608583, 4], [0.028830083229516423, 5], [0.0012552816488229767, 4], [0.21426428394497732, 19], [0.009096654439736741, 2], [0.1079410688788675, 23], [0.006130350456356002, 8], [0.007640564541242704, 3], [0.9999999999999988, 48], [0.021945212693018183, 14]], [[0.003528882271834487, 1], [0.015071423169004209, 4], [0.01752672237557547, 4], [0.0012278672124513919, 1], [0.02457732872594147, 3], [0.028089820111006143, 3], [0.020559718677529624, 5], [0.005829674957204082, 3], [0.0015946384059203665, 2], [0.010535580085179396, 2], [0.007238048072503043, 2], [0.004927768302894852, 2], [0.0071872334678916685, 2], [0.0, 0], [0.07913720198135349, 3], [0.06304990188039904, 5], [0.006318930777064041, 3], [0.07368259593632372, 6], [0.008442291915136306, 5], [0.00699968309054316, 7], [0.07019719341011542, 9], [0.2398882344714446, 20], [0.0229385340033579, 6], [0.01487726657821838, 6], [0.0, 0], [0.004929592584065554, 5], [0.014094580531893271, 3], [0.005184721153651502, 3], [0.0, 0], [0.02402038383021682, 7], [0.005598808948450314, 8], [0.006086228481598814, 7], [0.005641055153174164, 7], [0.0059533976604853696, 8], [0.0012026254671697182, 1], [0.00481561807356803, 1], [0.0008733064074341988, 3], [0.02926724665280256, 9], [0.03973174515467047, 4], [0.0, 0], [0.0017110803566769432, 2], [0.0004537488222312789, 1], [0.0008768839784626263, 2], [0.002078720093069269, 3], [0.15068343708487614, 5], [0.004534614144447201, 6], [0.0005040922793645043, 2], [0.0006132574916066991, 2], [0.0006023439826045464, 2], [0.0009962252275582525, 2], [0.0, 0], [0.0007132215414105701, 1], [0.003941192991095589, 3], [0.0032602230184353796, 4], [0.003902911013387605, 3], [0.0028816112771112476, 3], [0.004129652769687335, 4], [0.02063893548098056, 6], [0.0636896775821581, 18], [0.004385623187808619, 8], [0.0037438584101095406, 3], [0.01457741637519401, 10], [0.01998288532279959, 5], [0.016943871184680423, 3], [0.020485320040871696, 12], [6.285139330345371e-05, 1], [0.0, 0], [0.01577650392972678, 12], [0.0, 0], [0.011702041332335697, 2], [0.010479081997924272, 3], [0.0026839418346610074, 4], [0.005168753640460431, 7], [0.02538556396055245, 8], [0.008017165415374613, 6], [0.004129170239233964, 2], [0.048329475132303006, 9], [0.00434534268029665, 5], [0.0336080987239482, 12], [0.037158313842249, 12], [0.029034992247889045, 6], [0.08565057856307288, 16], [0.10145493598365102, 13], [0.018538092241168595, 9], [0.09931273097453466, 12], [0.06070353397555056, 14], [0.002741342514267584, 9], [0.00460623189175496, 6], [0.013560322081058994, 12], [0.012723588396856826, 11], [0.0014932550806373572, 2], [0.007463259062288398, 4], [0.1412047674540015, 8], [0.003501755080485208, 3], [0.01046473315565069, 5], [0.0003965607968942006, 1], [0.20590013512001082, 7], [0.35784239189966305, 8], [0.04127530460264906, 3], [0.4549680796955883, 5], [0.023153444567903744, 5], [0.014791952326994103, 7], [0.033972430110607105, 7], [0.3711542904483082, 10], [0.03604508634054142, 6], [0.04706388584812521, 6], [0.0, 0], [0.058857146107057945, 5], [0.0, 0], [0.0, 0], [0.001747548159513367, 5], [0.044272293314883686, 3], [0.04061042591948574, 11], [0.052801064317870655, 8], [0.03570076858640123, 5], [0.09776996663893509, 6], [0.04001833146441783, 15], [0.0014714555648693989, 4], [0.0004504195432699507, 4], [0.0, 0], [0.11173292584219889, 10], [0.00309658302518114, 7], [0.011345966685709261, 11], [0.015934410043558587, 7], [0.014135762445538736, 5], [0.001702586530993099, 3], [0.0021231289122006507, 7], [0.0022815011051092924, 2], [0.3391095176584686, 16], [0.0166891482966783, 15], [0.002867840748348977, 2], [0.021945212693018183, 14], [0.9999999999999996, 47]]]}\n\\ No newline at end of file\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test4_out.tsv --- a/test-data/similarity/scores_test4_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| b"@@ -1,387 +0,0 @@\n-\tPerylene_2H12\tPerylene\tPhenanthrene_2H10\tPhenanthrene\tAnthracene\tAcenaphthylene\tAcenaphthene\tFluoranthene\tPyrene\tpara-Terphenyl\tRetene\tBenzo[b]naphtho[2,1-d]thiophene\t2,3-Benzofluorene\tBenzo[ghi]fluoranthene\tTriphenylene\tBenzanthracene/Benzophenanthrene\tBenzofluoranthene\tBenzo(k)fluoranthene\tBenzo[e]pyrene\tBenzo(a)pyrene\tIndeno[1,2,3-cd]pyrene\tBenzo(g,h,i)perylene\tAnthanthrene\tDibenzanthracene\tCoronene\tDicofol\tBenzophenone\t2-tert-Butyl-4-methoxyphenol\tButylated hydroxytoluene\tBumetrizole\t4-Methylbenzophenone\t2,4,6-Tribromophenol\t2,6-Dichloro-4-nitroaniline\t1-Methylphenanthrene\tTriclosan\tDrometrizole\tEnzacamene\t2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol\tOctrizole\t1,2,7,9-Tetrachlorodibenzofuran\t2,2',3,4,5,5',6-Heptachlorobiphenyl\t2,4,6-Trichlorobiphenyl\t2,2',3,3',4,5',6,6'-Octachlorobiphenyl\tMirex\tbeta-Hexachlorocyclohexane\talpha-1,2,3,4,5,6-Hexachlorocyclohexane\tLindane\tdelta-Hexachlorocyclohexane\tepsilon-Hexachlorocyclohexane\tPentachlorobenzene\tHexachlorobenzene\t2,4'-Dichlorodiphenyldichloroethylene\t2,4'-Dichlorodiphenyldichloroethane\t2,4'-Dichlorodiphenyltrichloroethane\t1,2,7,9-Tetrachlorodibenzo-p-dioxin\t2,4,4'-Trichlorobiphenyl\t2,2',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5-Pentachlorobiphenyl\t2,2',3,4,4',5'-Hexachlorobiphenyl\t2,2',4,4',5,5'-Hexachlorobiphenyl\t2,2',3,4,4',5,5'-Heptachlorobiphenyl\t2,2',5,5'-Tetrachlorobiphenyl\t2,3',4,6-Tetrachlorobiphenyl\t2,3',5',6-Tetrachlorobiphenyl\t2,2',3,4',5-Pentachlorobiphenyl\t2,3,3',4,5-Pentachlorobiphenyl\t3,3',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5',6-Hexachlorobiphenyl\t2,3,3',4,5,6-Hexachlorobiphenyl\t2,3,3',4',5',6-Hexachlorobiphenyl\t2,3,3',4',5,6-Hexachlorobiphenyl\t2,3,3',4',5,5',6-Heptachlorobiphenyl\tcis-Prallethrin\ttrans-Prallethrin\tcis-Resmethrin\ttrans-Resmethrin\tcis-Tetramethrin\ttrans-Tetramethrin\tBifenthrin\tFenpropathrin\tcis-Phenothrin\ttrans-Phenothrin\tcis-Cyphenothrin\ttrans-Cyphenothrin\tFlucythrinate_isomer1\tFlucythrinate_isomer2\tcis-Fenvalerate\ttrans-Fenvalerate\tDeltamethrin\tChlorpyrifos oxon\tlambda-Cyhalothrin\tTefluthrin\tTransfluthrin\tcis-Permethrin\ttrans-Permethrin\tcis-Allethrin\ttrans-Allethrin\tcis-Cypermethrin_isomer1\ttrans-Cypermethrin_isomer1\tcis-Cypermethrin_isomer2\ttrans-Cypermethrin_isomer2\tcis-Cyfluthrin_isomer1\ttrans-Cyfluthrin_isomer1\tcis-Cyfluthrin_isomer2\ttrans-Cyfluthrin_Isomer2\t1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin\t1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin\tOctachlorodibenzo-p-dioxin\tOctachlorodibenzofuran\t1,2,3,7,8-Pentachlorodibenzofuran\t1,2,3,4,7,8-Hexachlorodibenzofuran\t1,2,3,4,6,7,8-Heptachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzo-p-dioxin\t1,2,3,7,8-Pentachlorodibenzo-p-dioxin\t2,3,4,5-Tetrabromo-6-chlorotoluene\t2,3,4,5,6-Pentabromotoluene\t2,3,4,5,6-Pentabromoethylbenzene\t2,3,5,6-Tetrabromo-p-xylene\tAllyl 2,4,6-tribromophenyl ether\t2-Bromoallyl(2,4,6-tribromophenyl) ether\tPentabromobenzene\tHexabromobenzene\t2,3,4,5,6-Pentabromobenzyl alcohol\t2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate\tsyn-Dechlorane plus\tanti-Dechlorane plus\talpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\tbeta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\t1,2,5,6-Tetrabromocyclooctane\t1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane\talpha-Amylcinnamaldehyde\ttrans-Cinnamaldehyde\tCitral (Geranial)\t1-Fluronaphthalene\talpha-Hexylcinnamaldehyde\tLilial\talpha-Amylcinnamyl alcohol\tEugenol\tIsoeugenol\t4-Methoxybenzyl alcohol\tMethyleugenol\tCinnamyl alcohol\tBenzyl alcohol\tEstragole\tBenzyl benzoate\tBenzyl cinnamate\tBenzyl salicylate\tCamphor\tEucalyptol\tCoumarin\tLimonene\tIsomethyl-alpha-ionone\tdelta-Iraldeine\tSafrole\tCashmeran\tCelestolide\tPhantolide\tTonalide\tTraseolide\tGalaxolide\tAldrin\tEndosulfan\tHeptachlor\tcis-Heptachlor epoxide\tEndosulfan sulphate\tEndrin ketone\ttrans-Chlordane\tcis-Chlordane\tEndrin aldehyde\tEndrin\t4,4'-Dichlorodiphenyldichloroethylene\tMethoxychlor\t4,4'-Dichlorodiphenyldichloroethane\t4,4'-Dichlorodiphenyltrichloroethane\tTris(4-tert-butylphenyl) phosphate\tTri-n-butyl-phosphate\tTris(1,3-dichloro-2-propy"..b'99004\t0.25699522150266857\t0.10086896866641386\t0.19470204063894617\t0.11098877289750769\t0.006075991834095414\t0.12927366381808264\t0.2082286991025265\t0.27240094810916426\t0.1654349689057302\t0.19840999142874\t0.16569982850423232\t0.2161122709425279\t0.14188794086609754\t0.13892041895889107\t0.163316162934255\t0.19714612348281121\t0.11328276368401106\t0.1797393737639574\t0.11912510425789868\t0.1513410655357927\t0.17376963876857818\t0.11727276196549535\t0.18242398225791773\t0.42587475586474854\t0.26019712746688456\t0.14368704499704515\t0.2071878076412335\t0.09453837918890001\t0.17883495196186588\t0.230407695094039\t0.2003708220640954\t0.28221288790938787\t0.1632240149541304\t0.33569524175870596\t0.3064105089065634\t0.06757663229398125\t0.1875387758604876\t0.14809372567415943\t0.0852574772349589\t0.038518437729193764\t0.1694183013806351\t0.15289185256222845\t0.1323269305931256\t0.14183815846488648\t0.11892832652180535\t0.12040055943475189\t0.055133306975097635\t0.059734777165814525\t0.0566711436003959\t0.10411276944449463\t0.09983202384693853\t0.038921466584489514\t0.0866119306764878\t0.06992238111265867\t0.09431159408139042\t0.0938643626333852\t0.08034523157647287\t0.30621301093750836\t0.1961893280957181\t0.1611360617918086\t0.23758939346985095\t0.12271395237074852\t0.1430157698712594\t0.0833933983294341\t0.035843502317569234\t0.1633740133739675\t0.1483671806190231\t0.13613729576468475\t0.13641339521522466\t0.10219746530932572\t0.24528101783913517\t0.22010021314888892\t0.17232404535039347\t0.17930641471345765\t0.15547769438760414\t0.1764623247344844\t0.08065948881320073\t0.19144552461877729\t0.3183099871734532\t0.06306342224555873\t0.05987974210984678\t0.05740354384209485\t0.20721138046115542\t0.328456758896439\t0.32098885468030136\t0.23821868337793292\t0.07145396369303544\t0.19081119513093286\t0.057616601871621285\t0.2340183931599587\t0.23822558856834722\t0.06797270073648182\t0.43003853617809873\t0.02792424887822149\t0.18822156250959438\t0.16114686619257262\t0.22810608062777601\t0.0838224184080167\t0.08443319924123477\t0.1894850392430079\t0.265083072227541\t0.10874839217026484\t0.21783385621466414\t0.006793839193263404\t0.08475249990448121\t0.12988582068761828\t0.2837084520725496\t0.07764215735572715\t0.08398679648212394\t0.09380315448372266\t0.21450922103222061\t0.27742281155579906\t0.04435157844941482\t0.35472454340204307\t0.3010423011492258\t0.06572111033523048\t0.35449933960739016\t0.184212014644299\t0.16510341696367972\t0.22650136131747978\t0.08545503348016772\t0.054746540083621745\t0.07158142375321293\t0.05222918108605921\t0.29873505869435935\t0.1592048730563699\t0.12242150172343544\t0.06834825436267856\t0.11787482883203612\t0.06533075716795377\t0.29220597270428633\t0.3204987910247821\t0.23075740046511872\t0.16013387140172308\t0.1031810078648983\t0.11609557607181138\t0.06536501695877456\t0.07528353746322132\t0.14631099884719126\t0.31686299036015636\t0.15686508283056178\t0.2502894060505306\t0.15632555985381263\t0.06157073783891902\t0.17850524434839174\t0.15082352190116588\t0.10496525194001774\t0.0328681907045638\t0.24179240409750177\t0.20560588522808376\t0.2271655674450096\t0.218989372412798\t0.09854462852017379\t0.1117782001836314\t0.32586231433297036\t0.16492586594387235\t0.1863221551020623\t0.23621550072877454\t0.12483921692480258\t0.16889581762525904\t0.03249926663036536\t0.015295084861858975\t0.20368054392043403\t0.18965962379608556\t0.1016530064450796\t0.12816683398762763\t0.06555661306024704\t0.022930759762077174\t0.019231613914197573\t0.15747279820504434\t0.088105124422038\t0.34732800952940357\t0.12915213761674713\t0.026497694389320044\t0.07320003712462311\t0.15992895420273134\t0.04418658553634053\t0.22031587132600947\t0.10334439566995825\t0.054857312240601364\t0.14588090116315752\t0.0720775597079632\t0.2322377084263006\t0.009182131128330325\t0.08725499132616112\t0.23335439715459685\t0.26456927574996886\t0.20593724958472245\t0.16953436023943352\t0.2915911520785385\t0.1972305838560561\t0.061557676013784396\t0.08503438513801481\t0.16053915107475406\t0.14738299237590127\t0.3485715331892874\t0.331614755581215\t0.149139047638064\t0.14441111333967438\t0.3881349843527812\t0.3574090148392564\t0.8662836910447197\t1.0\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test5_out.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test5_out.json Tue Oct 18 11:02:18 2022 +0000 |
| [ |
| b'@@ -0,0 +1,1 @@\n+{"__Scores__": true, "similarity_function": {"__Similarity__": "ModifiedCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license"'..b'.0, 7], [0.0, 9], [0.0, 3], [0.0, 8], [0.0, 8], [0.0, 11], [0.0, 5], [0.0, 6], [0.0, 7], [0.0, 11], [0.0, 6], [0.0, 7], [0.0, 6], [0.0, 8], [0.0, 9], [0.0, 10], [0.0, 11], [0.0, 14], [0.0, 7], [0.0, 7], [0.0, 8], [0.0, 8], [0.0, 7], [0.0, 9], [0.0, 10], [0.0, 8], [0.0, 13], [0.0, 5], [0.0, 7], [0.0, 9], [0.0, 6], [0.0, 8], [0.0, 8], [0.0, 5], [0.0, 10], [0.0, 12], [0.0, 12], [0.0, 10], [0.01802858781741649, 7], [0.0, 7], [0.0, 0], [0.0, 2], [0.0, 6], [0.0, 5], [0.0, 15], [0.0, 13], [0.0, 13], [0.0, 4], [0.0, 8], [0.0, 8], [0.0, 8], [0.0, 2], [0.057634459588011146, 11], [0.0, 12], [0.0, 10], [0.0, 9], [0.0, 5], [0.0, 7], [0.0, 8], [0.0, 4], [0.06659189766227433, 8], [0.038530836114745656, 12], [0.9999999999999997, 20], [0.0, 12], [0.0, 9]], [[0.0, 4], [0.0, 5], [0.0, 7], [0.0, 6], [0.0, 5], [0.0, 5], [0.0, 7], [0.0, 12], [0.0, 6], [0.0, 4], [0.0, 4], [0.0, 8], [0.0, 9], [0.0, 18], [0.0, 12], [0.0, 15], [0.0, 24], [0.0, 21], [0.13338495790962168, 9], [0.0, 30], [0.0, 14], [0.0, 39], [0.0, 15], [0.0, 9], [0.0, 11], [0.0, 15], [0.0, 18], [0.0, 18], [0.0, 1], [0.0, 15], [0.0, 20], [0.0, 23], [0.0, 22], [0.0, 24], [0.0, 10], [0.0, 5], [0.0, 14], [0.0, 13], [0.0, 15], [0.0, 18], [0.13394438395989552, 14], [0.0, 15], [0.0, 14], [0.0, 14], [0.0, 16], [0.0, 12], [0.08015473107805055, 15], [0.1041070691955264, 16], [0.0982258184690084, 14], [0.0, 18], [0.0, 14], [0.0, 14], [0.0, 14], [0.0, 13], [0.0, 14], [0.0, 11], [0.0, 12], [0.0, 27], [0.0, 31], [0.0, 24], [0.0, 28], [0.0, 15], [0.0, 14], [0.0, 9], [0.0, 31], [0.0, 26], [0.0, 22], [0.0, 28], [0.0, 24], [0.0, 27], [0.0, 16], [0.0, 21], [0.0, 29], [0.0, 30], [0.04243089164102407, 20], [0.0, 14], [0.0, 12], [0.14167032653965456, 22], [0.0, 15], [0.0, 17], [0.0, 27], [0.0, 26], [0.0, 29], [0.0, 25], [0.0, 30], [0.0, 40], [0.0, 20], [0.0, 24], [0.0, 27], [0.0, 25], [0.0, 9], [0.0, 6], [0.0, 23], [0.0, 13], [0.0, 23], [0.0, 7], [0.0, 16], [0.0, 19], [0.0, 6], [0.0, 20], [0.0, 28], [0.0, 23], [0.0, 23], [0.0, 39], [0.0, 13], [0.0, 12], [0.0, 17], [0.0, 12], [0.0, 3], [0.0, 6], [0.06118585359929772, 10], [0.0, 14], [0.27102141235736116, 36], [0.0, 17], [0.0, 18], [0.0, 10], [0.0, 24], [0.01967212182056244, 9], [0.0, 14], [0.0, 2], [0.0, 27], [0.0, 29], [0.0, 21], [0.0, 24], [0.0, 13], [0.0, 33], [0.0, 26], [0.04168219452723639, 18], [0.0, 30], [0.0, 28], [0.0, 12], [0.9999999999999988, 51], [0.0, 23]], [[0.0, 4], [0.0, 6], [0.0, 7], [0.0, 2], [0.0, 5], [0.0, 5], [0.0, 6], [0.0, 6], [0.0, 5], [0.0, 6], [0.0, 5], [0.0, 4], [0.0, 4], [0.0, 12], [0.0, 8], [0.0, 12], [0.0, 15], [0.0, 16], [0.0, 10], [0.0, 23], [0.0, 16], [0.0, 42], [0.0, 16], [0.02253416942501213, 12], [0.0, 3], [0.0, 14], [0.0, 9], [0.018822784115202575, 20], [0.0, 1], [0.0, 10], [0.0, 14], [0.0, 12], [0.0, 12], [0.0, 13], [0.0, 2], [0.0, 3], [0.0, 8], [0.0, 13], [0.0, 11], [0.0, 14], [0.0, 8], [0.0, 12], [0.0, 11], [0.0, 10], [0.0, 12], [0.007606153593747367, 13], [0.0, 8], [0.0, 9], [0.0, 7], [0.0, 13], [0.0, 9], [0.0, 10], [0.0, 10], [0.0, 10], [0.0, 10], [0.0, 7], [0.0067533077336432434, 11], [0.0, 16], [0.0, 26], [0.0, 23], [0.0, 18], [0.0, 15], [0.030397959311646662, 10], [0.020386018142265136, 6], [0.05336186216280011, 22], [0.018724366773580196, 14], [0.016595252772073396, 11], [0.0, 22], [0.0, 15], [0.0, 22], [0.0, 15], [0.0, 18], [0.0, 24], [0.0, 25], [0.0, 14], [0.0, 9], [0.0, 11], [0.0, 13], [0.0, 15], [0.0, 15], [0.0, 15], [0.0, 20], [0.0, 23], [0.0, 19], [0.0, 29], [0.0, 32], [0.0, 19], [0.0, 22], [0.0, 27], [0.0, 28], [0.0, 5], [0.0, 8], [0.0, 21], [0.0, 11], [0.0, 19], [0.0, 7], [0.0, 13], [0.0, 18], [0.0, 6], [0.0, 15], [0.0, 18], [0.0, 14], [0.0, 19], [0.0, 29], [0.0, 15], [0.0, 14], [0.0, 14], [0.0, 12], [0.0, 0], [0.0, 7], [0.0, 10], [0.0, 8], [0.0, 30], [0.0, 18], [0.0, 21], [0.0, 7], [0.0, 22], [0.0, 6], [0.0, 6], [0.0, 1], [0.0, 21], [0.0, 28], [0.0, 21], [0.0, 16], [0.0, 12], [0.0, 19], [0.0, 13], [0.0, 8], [0.0, 27], [0.0, 29], [0.0, 9], [0.0, 23], [0.9999999999999994, 48]]]}\n\\ No newline at end of file\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test5_out.tsv --- a/test-data/similarity/scores_test5_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,175 +0,0 @@\n-\tC001\tC002\tC003\tC004\tC005\tC006\tC007\tC008\tC009\tC010\tC011\tC012\tC013\tC014\tC015\tC016\tC017\tC018\tC019\tC020\tC021\tC022\tC023\tC024\tC025\tC026\tC027\tC028\tC029\tC030\tC031\tC032\tC033\tC034\tC035\tC036\tC037\tC038\tC039\tC040\tC041\tC042\tC043\tC044\tC045\tC046\tC047\tC048\tC049\tC050\tC051\tC052\tC053\tC054\tC055\tC056\tC057\tC058\tC059\tC060\tC061\tC062\tC063\tC064\tC065\tC066\tC067\tC068\tC069\tC070\tC071\tC072\tC073\tC074\tC075\tC076\tC077\tC078\tC079\tC080\tC081\tC082\tC083\tC084\tC085\tC086\tC087\tC088\tC089\tC090\tC091\tC092\tC093\tC094\tC095\tC096\tC097\tC098\tC099\tC100\tC101\tC102\tC103\tC104\tC105\tC106\tC107\tC108\tC109\tC110\tC111\tC112\tC113\tC114\tC115\tC116\tC117\tC118\tC119\tC120\tC121\tC122\tC123\tC124\tC125\tC126\tC127\tC128\tC129\tC130\tC131\tC132\tC133\tC134\tC135\tC136\tC137\tC138\tC139\tC140\tC141\tC142\tC143\tC144\tC145\tC146\tC147\tC148\tC149\tC150\tC151\tC152\tC153\tC154\tC155\tC156\tC157\tC158\tC159\tC160\tC161\tC162\tC163\tC164\tC165\tC166\tC167\tC168\tC169\tC170\tC171\tC172\tC173\tC174\n-C001\t1.0000000000000002\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\t0.011318242104766061\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\t0.0\t0.0\t0.0\t0.0480501832162959\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\t0.0\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\t0.0\t0.0\t0.0\t0.0\n-C002\t0.0\t1.0\t0.0\t0.0\t0.0\t0.0\t0.0\t9.826519226227063e-05\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\t0.05881897890549432\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\t0.012123553350886737\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\t0.0036044014431702073\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\t0.0\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\n-C003\t0.0\t0.0\t0.9999999999999999\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\t0.0\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\t0.001996725260781092\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\t0.0034417679332659546\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\t0.0\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\n-C004\t0.0\t0.0\t0.0\t0.9999999999999998\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\t2.96280499314007e-05\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\t0.0040278645118103865\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\t0.0\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\t0.0\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\n-C005\t0.0\t0.0\t0.0\t0.0\t0.9999999999999999\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t'..b'0.0\t0.0\t0.0\t0.0\t0.18149359661870704\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\t0.0\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\t0.9999999999999998\t0.0\t0.0\t0.0\t0.0\t0.0\n-C170\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\t0.2793597601790586\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\t0.0\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\t0.0\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\t0.0\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\t1.0\t0.0\t0.0\t0.0\t0.0\n-C171\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\t0.030541540271258626\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\t0.0\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\t0.0\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\t0.0\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\t1.0000000000000002\t0.0\t0.0\t0.0\n-C172\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\t0.0\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\t0.0\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\t0.9156381551854463\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\t0.0\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\t1.0000000000000002\t0.0\t0.0\n-C173\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\t0.0\t0.00045173712879657656\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\t0.14221557456489292\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\t0.0\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\t0.0\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\t1.0000000000000002\t0.0\n-C174\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\t0.0\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\t0.0\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\t0.0\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t1.0000000000000002\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test6_out.tsv --- a/test-data/similarity/scores_test6_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,387 +0,0 @@\n-\tC041\tC078\tC115\tC072\tC050\tC069\tC108\tC121\tC085\tC122\tC114\tC084\tC014\tC029\tC006\tC113\tC107\tC129\tC037\tC092\tC021\tC016\tC109\tC079\tC116\tC123\tC135\tC134\tC070\tC056\tC062\tC082\tC061\tC133\tC087\tC025\tC096\tC009\tC075\tC052\tC130\tC015\tC060\tC131\tC132\tC073\tC090\tC091\tC007\tC074\tC104\tC102\tC103\tC001\tC042\tC010\tC127\tC101\tC004\tC110\tC086\tC051\tC002\tC032\tC039\tC057\tC105\tC095\tC033\tC137\tC138\tC066\tC003\tC040\tC011\tC043\tC106\tC048\tC128\tC058\tC088\tC031\tC100\tC053\tC081\tC023\tC099\tC049\tC044\tC017\tC064\tC098\tC008\tC077\tC119\tC094\tC093\tC124\tC083\tC063\tC035\tC047\tC024\tC022\tC097\tC076\tC030\tC118\tC126\tC038\tC080\tC136\tC117\tC125\tC112\tC026\tC005\tC013\tC034\tC046\tC055\tC071\tC036\tC027\tC067\tC120\tC111\tC068\tC089\tC028\tC045\tC059\tC054\tC018\tC012\tC065\tC020\tC019\n-Perylene_2H12\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\t0.0\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\t0.0\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\t0.01845259904863743\t0.010148692871241129\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\n-Perylene\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\t0.0\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\t0.0\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\t0.0057029568536679405\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\n-Phenanthrene_2H10\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.05162452484134482\t0.0\t0.0\t0.004334394110495596\t0.00010226443974195166\t0.00528066174486003\t0.0\t0.0\t0.05875253125071091\t0.0149887824411403\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\t0.0\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\n-Phenanthrene\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0024669955957290902\t0.0\t0.014416502647591107\t0.0\t0.016226719923900155\t0.007970460598366008\t0.0010465594255044878\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\t0.0\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\n-Anthracene\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0037488485500387744\t0.0\t0.018964270162010684\t0.0\t0.01775999609448851\t0.009907254068951698\t0.0009737829920245028\t0.01353079232553367\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\t0.0\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\n-Acenaphthylene\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\t0.021210'..b'.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\t0.0\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\t0.004536207490994286\t0.013526424427779632\t0.0024823634704703554\t0.0010229716427757325\t0.0021525599166471437\t0.0\t0.046509657775164165\t0.01489511920073338\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n-4-tert-Octylphenol\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\t0.0067133190275320805\t0.009577587086756876\t0.0002714125720640559\t0.0\t0.0\t1.5448101126463172e-05\t0.0002016192586933238\t0.0050894213881049165\t0.0\t0.0011784692490937941\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\t0.0\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\t0.0\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\n-Estrone\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\t0.0\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\t0.0\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\t0.009807085569778459\t0.0135551279430763\t0.03170665944265327\t0.01620262290211998\t0.1611660894903004\t0.004509409900578381\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\n-17-beta-Estradiol\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\t0.0\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\t0.0\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\t0.003475562347977339\t0.027919867526730462\t0.008207897494288399\t0.129094833066539\t0.0023906504037570025\t0.006476550856593019\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\n-Progesterone\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\t0.0\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\t0.0\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\t0.08322073490829028\t0.23390437333814124\t0.16039438008281268\t0.06954275494932319\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\n-Testosterone\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\t0.0\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\t0.0\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\t0.05957704402307372\t0.027036820079779453\t0.053440578853859756\t0.038509279502523946\t0.012270337045054125\t0.017373773531144204\t0.02012565918099467\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\n' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test7_out.tsv --- a/test-data/similarity/scores_test7_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,171 +0,0 @@\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' |
| b |
| diff -r 574c6331e9db -r 966b4134ad12 test-data/similarity/scores_test8_out.tsv --- a/test-data/similarity/scores_test8_out.tsv Wed Sep 21 15:29:51 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| b"@@ -1,387 +0,0 @@\n-\tPerylene_2H12\tPerylene\tPhenanthrene_2H10\tPhenanthrene\tAnthracene\tAcenaphthylene\tAcenaphthene\tFluoranthene\tPyrene\tpara-Terphenyl\tRetene\tBenzo[b]naphtho[2,1-d]thiophene\t2,3-Benzofluorene\tBenzo[ghi]fluoranthene\tTriphenylene\tBenzanthracene/Benzophenanthrene\tBenzofluoranthene\tBenzo(k)fluoranthene\tBenzo[e]pyrene\tBenzo(a)pyrene\tIndeno[1,2,3-cd]pyrene\tBenzo(g,h,i)perylene\tAnthanthrene\tDibenzanthracene\tCoronene\tDicofol\tBenzophenone\t2-tert-Butyl-4-methoxyphenol\tButylated hydroxytoluene\tBumetrizole\t4-Methylbenzophenone\t2,4,6-Tribromophenol\t2,6-Dichloro-4-nitroaniline\t1-Methylphenanthrene\tTriclosan\tDrometrizole\tEnzacamene\t2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol\tOctrizole\t1,2,7,9-Tetrachlorodibenzofuran\t2,2',3,4,5,5',6-Heptachlorobiphenyl\t2,4,6-Trichlorobiphenyl\t2,2',3,3',4,5',6,6'-Octachlorobiphenyl\tMirex\tbeta-Hexachlorocyclohexane\talpha-1,2,3,4,5,6-Hexachlorocyclohexane\tLindane\tdelta-Hexachlorocyclohexane\tepsilon-Hexachlorocyclohexane\tPentachlorobenzene\tHexachlorobenzene\t2,4'-Dichlorodiphenyldichloroethylene\t2,4'-Dichlorodiphenyldichloroethane\t2,4'-Dichlorodiphenyltrichloroethane\t1,2,7,9-Tetrachlorodibenzo-p-dioxin\t2,4,4'-Trichlorobiphenyl\t2,2',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5-Pentachlorobiphenyl\t2,2',3,4,4',5'-Hexachlorobiphenyl\t2,2',4,4',5,5'-Hexachlorobiphenyl\t2,2',3,4,4',5,5'-Heptachlorobiphenyl\t2,2',5,5'-Tetrachlorobiphenyl\t2,3',4,6-Tetrachlorobiphenyl\t2,3',5',6-Tetrachlorobiphenyl\t2,2',3,4',5-Pentachlorobiphenyl\t2,3,3',4,5-Pentachlorobiphenyl\t3,3',4,5,5'-Pentachlorobiphenyl\t2,3',4,4',5',6-Hexachlorobiphenyl\t2,3,3',4,5,6-Hexachlorobiphenyl\t2,3,3',4',5',6-Hexachlorobiphenyl\t2,3,3',4',5,6-Hexachlorobiphenyl\t2,3,3',4',5,5',6-Heptachlorobiphenyl\tcis-Prallethrin\ttrans-Prallethrin\tcis-Resmethrin\ttrans-Resmethrin\tcis-Tetramethrin\ttrans-Tetramethrin\tBifenthrin\tFenpropathrin\tcis-Phenothrin\ttrans-Phenothrin\tcis-Cyphenothrin\ttrans-Cyphenothrin\tFlucythrinate_isomer1\tFlucythrinate_isomer2\tcis-Fenvalerate\ttrans-Fenvalerate\tDeltamethrin\tChlorpyrifos oxon\tlambda-Cyhalothrin\tTefluthrin\tTransfluthrin\tcis-Permethrin\ttrans-Permethrin\tcis-Allethrin\ttrans-Allethrin\tcis-Cypermethrin_isomer1\ttrans-Cypermethrin_isomer1\tcis-Cypermethrin_isomer2\ttrans-Cypermethrin_isomer2\tcis-Cyfluthrin_isomer1\ttrans-Cyfluthrin_isomer1\tcis-Cyfluthrin_isomer2\ttrans-Cyfluthrin_Isomer2\t1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin\t1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin\tOctachlorodibenzo-p-dioxin\tOctachlorodibenzofuran\t1,2,3,7,8-Pentachlorodibenzofuran\t1,2,3,4,7,8-Hexachlorodibenzofuran\t1,2,3,4,6,7,8-Heptachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzofuran\t2,3,7,8-Tetrachlorodibenzo-p-dioxin\t1,2,3,7,8-Pentachlorodibenzo-p-dioxin\t2,3,4,5-Tetrabromo-6-chlorotoluene\t2,3,4,5,6-Pentabromotoluene\t2,3,4,5,6-Pentabromoethylbenzene\t2,3,5,6-Tetrabromo-p-xylene\tAllyl 2,4,6-tribromophenyl ether\t2-Bromoallyl(2,4,6-tribromophenyl) ether\tPentabromobenzene\tHexabromobenzene\t2,3,4,5,6-Pentabromobenzyl alcohol\t2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate\tsyn-Dechlorane plus\tanti-Dechlorane plus\talpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\tbeta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane\t1,2,5,6-Tetrabromocyclooctane\t1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane\talpha-Amylcinnamaldehyde\ttrans-Cinnamaldehyde\tCitral (Geranial)\t1-Fluronaphthalene\talpha-Hexylcinnamaldehyde\tLilial\talpha-Amylcinnamyl alcohol\tEugenol\tIsoeugenol\t4-Methoxybenzyl alcohol\tMethyleugenol\tCinnamyl alcohol\tBenzyl alcohol\tEstragole\tBenzyl benzoate\tBenzyl cinnamate\tBenzyl salicylate\tCamphor\tEucalyptol\tCoumarin\tLimonene\tIsomethyl-alpha-ionone\tdelta-Iraldeine\tSafrole\tCashmeran\tCelestolide\tPhantolide\tTonalide\tTraseolide\tGalaxolide\tAldrin\tEndosulfan\tHeptachlor\tcis-Heptachlor epoxide\tEndosulfan sulphate\tEndrin ketone\ttrans-Chlordane\tcis-Chlordane\tEndrin aldehyde\tEndrin\t4,4'-Dichlorodiphenyldichloroethylene\tMethoxychlor\t4,4'-Dichlorodiphenyldichloroethane\t4,4'-Dichlorodiphenyltrichloroethane\tTris(4-tert-butylphenyl) phosphate\tTri-n-butyl-phosphate\tTris(1,3-dichloro-2-propy"..b'0\t0.0\t0.0\t0.05860980998503618\t0.06176815777667292\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.00042177201707408737\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\t0.011761376682153322\t0.0\t0.1845282653807608\t0.0\t0.0\t0.0\t0.3223925833586499\t1.0\t0.0\t0.1799339577619972\n-Progesterone\t0.010911892551774379\t0.03699461868780602\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\t0.03736435876925888\t0.03253351846567154\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\t0.0\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\t0.1568148214922427\t0.1284291933618139\t0.1117961823050258\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\t0.28697390898026875\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.003171186893559317\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.10843473240213002\t0.0\t0.0\t0.0\t0.0\t0.0\t0.28127845933453915\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.09504672126265486\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.10123070543058367\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\t0.0\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\t0.0\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\t0.0\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\t0.0\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\t1.0\t0.0\n-Testosterone\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\t0.036759783227478124\t0.035836364919387\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\t0.0\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\t0.088225926347127\t0.11647661445329993\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.19845288859335983\t0.23472336228083662\t0.1558754702103824\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0017290218119619754\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0441493227338622\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\t0.0\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\t0.0741130378402884\t0.08668157708525433\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.10856477033569693\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\t0.045645307417880907\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\t0.00991892697702752\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.03200183249348084\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\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.3202317739024974\t0.0\t0.0\t0.0\t0.0\t0.0\t0.008571322838596188\t0.015295084861858975\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.026497694389320044\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\t0.04986230015198786\t0.0\t0.17854447345715546\t0.25167463138494245\t0.0\t0.0\t0.2597923471353117\t0.1799339577619972\t0.0\t1.0\n' |