Mercurial > repos > recetox > matchms_formatter
changeset 3:574c6331e9db draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 38a5028a7abe99794086e9b1374ab4bb8bfa68de
| author | recetox |
|---|---|
| date | Wed, 21 Sep 2022 15:29:51 +0000 |
| parents | a5c84c9c1a28 |
| children | 966b4134ad12 |
| files | formatter.py matchms_formatter.xml test-data/similarity/matches_test8_out.tsv test-data/similarity/scores_test8_out.tsv |
| diffstat | 4 files changed, 782 insertions(+), 11 deletions(-) [+] |
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--- a/formatter.py Thu Sep 08 14:49:19 2022 +0000 +++ b/formatter.py Wed Sep 21 15:29:51 2022 +0000 @@ -1,5 +1,5 @@ import click -from pandas import DataFrame, read_csv +from pandas import DataFrame, read_csv, to_numeric def create_long_table(data: DataFrame, value_id: str) -> DataFrame: @@ -73,8 +73,8 @@ Returns: DataFrame: Joined dataframe on compounds containing scores an matches in long format. """ - matches = read_csv(matches_filename, sep=None, index_col=0) - scores = read_csv(scores_filename, sep=None, index_col=0) + 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_long = create_long_table(scores, 'score') matches_long = create_long_table(matches, 'matches') @@ -113,11 +113,8 @@ @cli.resultcallback() def write_output(result: DataFrame, scores_filename, matches_filename, output_filename): - input_file = read_csv(scores_filename, sep=None, iterator=True) - sep = input_file._engine.data.dialect.delimiter - result = result.reset_index().rename(columns={'level_0': 'query', 'compound': 'reference'}) - result.to_csv(output_filename, sep=sep, index=False) + result.to_csv(output_filename, sep="\t", index=False) if __name__ == '__main__':
--- a/matchms_formatter.xml Thu Sep 08 14:49:19 2022 +0000 +++ b/matchms_formatter.xml Wed Sep 21 15:29:51 2022 +0000 @@ -1,4 +1,4 @@ -<tool id="matchms_formatter" name="matchms output formatter" version="0.1.3" python_template_version="3.5"> +<tool id="matchms_formatter" name="matchms output formatter" version="0.1.4" python_template_version="3.5"> <description>reformat output tables of matchms</description> <macros> @@ -32,8 +32,8 @@ </configfiles> <inputs> - <param label="Scores Table" name="scores" type="data" format="csv,tabular,tsv" help="Scores output table." /> - <param label="Matches Table" name="matches" type="data" format="csv,tabular,tsv" help="Scores output table." /> + <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." /> <conditional name="method"> @@ -54,7 +54,7 @@ </inputs> <outputs> - <data label="${tool.name} (${method.selection}) on ${on_string}" name="output" format_source="scores"/> + <data label="${tool.name} (${method.selection}) on ${on_string}" name="output" format="tsv"/> </outputs> <tests>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/matches_test8_out.tsv Wed Sep 21 15:29:51 2022 +0000 @@ -0,0 +1,387 @@ + Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone +Perylene_2H12 33 2 0 0 0 0 0 0 0 3 0 3 0 4 2 4 4 3 4 5 3 1 8 1 1 7 3 3 3 7 0 6 2 0 7 3 11 5 1 2 3 2 2 0 1 1 1 2 1 0 0 1 3 1 5 1 1 1 2 2 2 3 2 3 2 1 1 1 1 1 1 1 4 7 8 3 5 0 0 8 5 5 4 4 5 6 5 8 9 3 3 1 2 3 3 4 2 6 6 8 10 3 7 8 8 1 1 1 2 1 1 2 1 1 1 1 1 1 0 11 3 0 1 4 2 2 1 2 1 1 3 5 1 1 0 5 5 5 1 3 0 3 2 0 3 0 2 0 0 0 1 0 0 1 2 4 4 3 5 1 6 4 2 2 1 1 3 1 1 2 2 1 5 0 1 2 0 1 3 5 5 2 6 3 2 4 1 0 2 5 10 1 4 0 6 2 1 4 3 2 3 4 2 7 1 0 3 4 3 8 2 4 3 3 5 5 3 8 1 0 2 6 1 0 4 4 2 4 3 2 2 2 2 1 1 2 1 3 3 2 6 5 2 0 7 1 1 1 3 0 6 6 1 0 9 0 3 0 0 0 2 1 0 2 7 0 5 1 2 0 1 1 5 3 0 2 0 0 0 1 5 11 2 3 4 4 1 2 0 2 3 2 1 6 6 3 2 8 4 4 7 2 0 0 1 3 2 4 6 4 1 4 0 0 5 5 1 1 2 4 0 0 5 2 3 6 1 0 1 6 1 2 3 4 0 2 13 4 1 3 1 2 3 0 1 1 0 4 4 2 2 2 1 4 12 6 1 3 0 1 10 4 2 4 1 4 1 2 7 9 8 8 11 2 1 1 8 10 15 11 1 0 6 5 13 10 +Perylene 2 19 0 0 1 1 1 0 0 3 0 1 0 5 4 6 13 16 19 19 3 4 6 8 0 5 1 2 0 3 0 1 5 0 0 2 6 1 5 0 2 4 4 0 3 2 3 3 3 0 0 7 2 4 2 3 1 1 2 2 3 4 3 2 3 0 1 2 3 2 2 3 2 2 3 2 1 1 0 2 3 2 4 2 1 1 5 5 5 0 0 1 3 0 0 2 2 2 1 3 3 3 3 1 2 1 1 0 0 0 0 0 0 3 1 1 0 0 0 4 0 0 0 5 2 2 3 0 0 0 3 0 0 1 2 2 0 1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 5 1 2 1 0 5 0 2 5 4 7 1 3 5 0 2 0 0 1 0 5 3 1 5 8 2 2 3 1 5 3 3 1 1 2 2 2 3 1 3 2 2 14 5 0 1 5 0 3 1 5 0 2 0 1 6 3 1 1 0 4 0 3 6 5 3 4 4 5 3 3 1 0 5 3 3 1 2 3 2 1 0 3 4 2 3 2 4 3 2 2 3 3 3 0 2 0 2 0 0 0 0 0 4 0 10 0 4 2 1 2 2 1 2 4 1 0 0 0 0 9 0 3 1 0 2 2 2 0 2 4 2 2 1 2 0 6 4 0 2 0 5 2 0 1 2 3 3 2 3 0 1 1 1 0 3 3 3 1 0 2 5 0 0 2 1 4 0 4 0 4 1 0 0 1 5 0 0 0 2 5 4 1 1 0 1 6 6 4 2 2 2 4 3 8 2 4 2 4 5 3 6 3 0 7 2 2 4 8 11 5 12 0 1 0 6 3 8 8 0 0 1 3 5 3 +Phenanthrene_2H10 0 0 17 2 2 2 1 1 0 2 5 3 3 0 0 0 0 0 0 0 0 0 4 0 1 2 2 3 2 7 3 5 8 4 4 4 10 2 1 1 1 2 9 0 1 1 1 0 0 1 0 1 1 1 2 2 1 1 0 0 1 1 1 1 1 1 1 0 0 0 0 1 5 2 4 6 1 2 1 4 7 7 6 4 8 7 3 2 6 1 1 2 1 4 5 4 4 5 5 3 8 5 3 3 0 0 0 0 0 0 0 0 1 0 0 0 0 1 2 5 4 1 1 6 3 2 1 2 2 2 4 7 2 4 1 4 5 3 4 4 4 6 5 3 4 3 5 1 4 3 2 4 2 2 4 8 5 4 6 1 7 4 1 0 0 0 5 1 1 5 1 2 1 1 1 0 0 1 5 3 4 1 4 2 0 0 0 0 1 2 5 5 4 0 7 0 0 2 2 2 2 4 2 1 1 2 3 3 2 12 0 2 9 2 5 3 4 13 3 0 5 6 1 2 3 3 3 1 1 1 1 1 1 1 1 0 1 0 0 0 6 2 3 3 9 0 0 0 5 2 1 1 0 2 10 1 3 2 1 2 4 2 0 1 1 2 3 5 5 0 2 1 5 2 2 2 2 2 4 0 4 5 4 5 3 2 1 2 0 2 3 2 0 2 3 0 2 9 2 6 7 2 2 0 3 4 0 3 4 0 1 2 0 0 4 4 1 1 5 1 1 3 10 1 5 2 0 1 3 4 2 5 1 1 2 3 10 0 4 4 4 2 4 0 1 0 0 1 1 0 0 0 0 7 10 7 1 2 2 1 6 1 0 0 0 2 0 0 5 3 6 6 4 6 0 0 0 8 10 8 0 0 8 6 15 13 +Phenanthrene 0 0 2 19 18 11 11 6 4 5 9 0 0 0 3 2 0 0 0 0 0 0 4 0 5 9 7 3 3 6 3 2 9 5 11 3 11 1 1 4 3 9 8 0 7 7 7 7 7 1 3 10 12 12 3 9 3 2 2 3 2 6 7 5 3 3 2 2 3 2 2 1 4 5 4 5 1 0 6 13 5 4 11 10 7 7 10 9 12 4 10 4 5 4 4 2 1 12 12 9 13 9 8 9 8 2 1 1 1 2 1 1 3 2 3 2 2 5 6 6 0 2 1 6 6 1 2 0 0 0 8 5 3 3 4 5 1 1 3 5 2 6 5 2 3 2 7 1 2 0 2 1 2 4 4 6 5 3 3 1 5 8 10 1 7 5 12 3 4 10 10 10 6 14 12 4 0 3 9 6 6 3 6 2 1 1 3 0 2 11 16 1 8 6 10 3 2 10 7 8 9 9 11 0 9 1 2 6 1 4 1 6 8 3 2 2 7 9 1 1 5 6 2 11 11 9 9 6 6 1 1 1 2 2 0 3 4 5 2 2 4 2 3 2 4 2 0 0 8 4 9 7 4 0 8 1 4 0 3 4 2 2 1 2 2 0 10 4 7 2 0 2 11 1 4 8 1 2 3 2 2 14 2 4 3 3 3 4 1 1 3 6 1 3 2 0 1 5 11 2 5 6 4 0 0 0 2 4 6 2 4 0 1 1 1 3 5 4 7 4 2 6 7 4 4 1 3 7 2 5 7 5 3 3 3 5 15 0 3 2 6 11 5 4 4 3 4 4 4 6 3 4 6 11 5 12 0 7 5 9 12 7 6 6 3 4 7 5 12 12 11 12 12 1 0 0 7 5 10 6 5 0 7 4 10 8 +Anthracene 0 1 2 18 21 13 11 6 4 5 10 1 0 0 3 2 1 1 1 1 0 0 6 1 6 9 8 5 5 8 4 4 11 5 11 4 14 3 2 4 5 9 8 0 7 8 7 7 8 1 3 10 12 12 2 9 3 2 4 5 3 6 7 5 3 3 2 3 3 3 2 2 5 7 5 8 2 1 7 14 6 6 14 12 9 7 12 12 14 4 11 5 7 5 5 4 2 13 13 10 16 11 9 10 9 2 1 1 1 1 1 1 2 2 2 2 2 5 6 8 0 1 0 7 6 3 5 0 0 0 10 6 4 3 4 7 3 4 5 6 3 8 6 3 5 3 8 2 3 2 3 2 4 6 5 8 5 3 4 1 5 9 9 0 7 5 13 2 4 11 11 10 6 14 12 5 0 3 10 7 7 3 8 3 2 3 5 0 2 12 17 1 9 5 9 3 3 10 7 9 10 9 11 1 10 1 4 6 2 5 1 7 8 4 3 2 9 10 1 1 6 7 4 13 12 9 8 6 6 2 2 2 3 2 2 4 4 5 3 3 5 4 4 3 3 3 0 0 10 6 10 8 5 0 9 2 6 1 4 4 2 3 1 2 3 1 10 5 8 2 0 3 13 3 4 9 1 3 5 4 3 15 2 4 3 5 5 4 2 2 4 5 2 4 3 1 2 7 13 3 7 8 4 1 1 1 1 5 7 2 4 1 1 1 2 4 6 4 9 6 3 7 7 5 6 2 3 8 3 6 7 6 5 5 3 5 16 1 4 2 7 12 5 4 4 4 5 6 6 7 5 5 7 13 6 12 1 8 5 10 12 10 7 8 4 6 8 5 14 14 13 15 14 2 2 1 8 6 11 7 6 1 8 5 12 10 +Acenaphthylene 0 1 2 11 13 19 13 4 3 3 5 1 0 1 3 1 1 1 1 1 0 0 7 1 7 7 9 6 4 11 5 8 9 4 13 6 14 5 2 6 7 14 4 0 9 10 9 8 10 0 2 8 9 8 6 14 8 7 6 8 5 11 11 10 8 8 7 6 5 6 4 4 8 8 9 10 4 3 5 12 7 8 12 11 7 6 9 11 14 6 9 4 9 5 7 7 5 12 12 10 16 11 10 9 8 3 2 1 1 3 1 0 4 4 3 2 4 8 8 10 3 3 2 7 6 5 6 1 2 1 14 6 5 6 6 7 3 7 7 10 4 8 9 3 6 4 7 3 6 5 4 4 7 5 6 6 6 4 6 0 5 14 9 3 9 8 12 6 9 11 11 8 4 11 9 5 1 4 7 6 6 4 6 5 4 5 5 1 3 11 15 1 10 5 9 4 3 11 10 10 11 10 12 1 12 2 6 9 2 2 4 7 4 6 3 3 11 4 3 3 3 5 4 17 17 14 13 11 11 5 4 4 8 7 2 7 5 7 5 6 5 7 6 4 4 1 0 1 11 7 6 5 5 1 9 3 9 3 6 2 6 5 1 3 4 4 12 6 10 2 3 3 12 5 4 8 1 6 8 5 3 10 6 6 2 4 6 4 1 5 5 5 1 4 3 2 2 10 10 4 6 5 6 2 3 2 3 4 5 2 4 1 2 3 3 4 9 5 8 4 5 7 8 5 7 5 2 7 6 6 5 8 5 5 4 6 13 1 2 2 6 11 7 4 4 3 4 6 6 5 4 5 5 10 3 10 1 7 3 5 11 11 6 8 5 7 6 6 12 13 11 12 12 4 3 2 10 7 8 8 5 2 8 5 10 9 +Acenaphthene 0 1 1 11 11 13 18 3 2 3 5 0 0 0 2 1 1 1 1 1 0 0 4 1 6 8 10 2 4 10 4 4 7 5 11 5 13 3 1 5 4 10 8 0 6 5 5 5 5 0 2 6 8 7 4 10 4 3 4 5 4 7 7 6 4 4 3 4 4 4 4 3 5 6 6 6 4 2 6 13 7 6 11 10 8 7 11 11 11 3 8 2 6 7 7 2 4 10 12 8 15 7 7 8 9 2 2 1 1 3 1 0 3 2 2 2 2 5 6 9 0 1 1 9 3 2 2 0 0 0 9 5 3 2 5 6 1 2 3 7 1 3 5 1 2 3 5 0 2 3 2 0 2 1 3 2 6 6 6 0 8 9 9 2 6 5 9 4 6 9 8 5 5 9 7 3 1 2 7 7 6 4 4 3 6 1 2 0 2 9 12 1 8 6 9 4 3 11 10 11 12 10 14 1 8 2 2 9 0 0 1 8 2 3 2 0 8 2 1 1 1 5 1 16 13 10 10 7 7 3 3 3 3 3 1 5 5 6 4 4 3 3 3 2 4 1 1 2 8 3 8 6 4 0 11 2 5 1 5 2 1 1 1 3 2 0 8 3 8 4 0 4 14 2 5 8 0 2 5 2 1 11 1 5 1 0 6 5 1 2 4 4 1 2 0 0 0 4 11 2 3 2 7 1 0 0 2 5 5 1 7 0 2 3 0 1 8 8 4 1 3 6 4 1 2 0 1 6 2 5 6 6 1 1 2 8 10 0 0 0 5 10 5 4 5 1 2 5 5 5 3 5 5 11 2 8 1 7 4 4 9 9 4 5 3 7 5 5 8 12 10 11 11 2 2 1 8 8 8 7 5 0 8 5 8 6 +Fluoranthene 0 0 1 6 6 4 3 17 15 7 10 4 0 4 9 8 0 0 0 0 0 0 2 0 2 5 1 1 0 3 0 0 7 3 8 0 4 1 0 0 1 5 7 0 5 4 4 4 4 0 2 8 11 12 2 4 2 1 0 2 0 5 5 4 2 2 1 1 2 1 0 0 0 2 1 1 0 0 1 4 0 1 2 4 5 4 3 3 4 5 3 5 4 1 1 1 0 3 2 3 7 5 5 3 5 2 1 1 1 0 0 1 0 2 2 2 3 5 5 5 2 1 1 6 2 4 5 0 1 0 9 1 1 0 4 4 1 2 1 2 0 0 2 0 0 0 3 0 0 0 0 0 1 2 1 3 2 1 4 1 3 6 4 4 3 3 11 6 6 10 8 7 0 11 11 1 1 3 2 1 2 0 4 0 5 1 5 1 1 17 17 1 7 2 5 1 1 4 2 3 3 3 3 4 6 0 1 3 3 4 2 4 9 7 2 2 4 5 0 1 3 9 0 4 4 4 4 5 5 2 0 0 1 1 0 1 1 2 0 1 6 1 1 4 10 1 0 1 6 4 4 4 2 6 7 0 2 0 0 2 3 0 0 1 4 0 9 3 6 1 1 0 7 1 4 2 1 1 2 1 2 8 3 3 4 4 6 6 0 0 2 3 1 1 0 0 0 5 6 0 3 2 3 1 3 0 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20 26 34 27 18 40 1 3 3 1 2 1 0 3 3 0 3 2 4 3 2 5 14 10 3 1 12 3 5 2 2 6 8 13 13 6 11 15 12 90 48 44 6 7 6 8 4 21 30 23 20 32 18 28 19 9 11 23 10 25 30 11 10 9 40 2 2 6 3 2 0 1 3 6 5 2 3 5 1 1 2 0 0 2 1 1 2 1 2 3 0 1 1 0 2 50 28 34 54 41 35 35 37 47 45 11 2 7 9 0 3 10 1 1 1 1 1 1 4 4 4 2 2 4 12 4 6 6 7 3 2 3 4 2 4 2 4 4 14 0 2 3 0 1 20 5 9 13 6 1 9 2 3 11 5 7 16 4 9 10 10 20 15 46 45 47 25 21 49 35 33 44 42 32 2 1 3 8 11 1 5 4 9 6 0 0 6 4 9 3 4 5 1 4 1 0 2 2 3 0 19 7 9 2 1 2 2 1 3 4 2 0 3 0 2 5 1 8 1 1 6 5 3 1 6 6 1 2 1 1 0 3 4 1 1 0 6 1 0 3 5 6 2 5 4 0 1 2 0 0 2 6 0 7 8 3 9 3 3 2 18 10 4 3 2 5 1 1 4 2 25 0 4 5 7 14 7 0 1 7 8 4 4 3 4 6 2 9 3 9 3 2 4 13 13 2 5 11 11 6 2 7 14 6 13 6 7 0 0 1 12 3 1 2 0 2 1 0 6 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1 1 0 1 1 2 2 1 1 1 1 0 2 3 2 2 1 1 1 1 0 0 6 1 4 7 2 3 0 6 2 10 12 4 10 1 3 0 0 7 34 10 45 25 18 16 16 16 16 20 21 4 2 3 12 7 19 13 29 34 43 12 12 9 21 15 14 31 38 32 22 38 2 1 4 1 2 1 0 3 3 1 4 2 5 4 5 4 12 11 4 3 11 4 5 3 2 6 6 15 8 3 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2 1 0 0 1 0 1 1 0 1 1 0 0 0 0 0 39 21 25 40 36 27 27 30 36 36 4 0 1 3 0 1 10 1 0 0 1 0 2 1 5 3 0 1 1 7 3 2 2 1 1 1 0 0 1 1 1 1 0 9 1 1 2 0 1 21 6 6 11 1 1 6 4 2 9 4 7 28 3 4 6 5 10 7 37 40 41 13 10 60 30 35 29 27 24 0 0 1 4 10 0 3 2 5 6 0 0 4 1 7 1 1 1 0 1 0 0 1 2 3 0 8 9 3 0 0 1 2 1 0 2 1 0 2 0 0 5 0 3 0 1 6 4 2 0 5 6 3 1 1 1 0 0 2 1 1 0 3 1 0 1 3 3 2 1 2 0 0 0 0 1 0 3 1 2 8 0 4 5 1 0 14 6 2 0 0 3 0 0 2 2 19 0 3 2 2 10 2 0 0 6 6 2 2 0 3 5 2 5 1 5 0 1 1 5 7 2 2 7 6 2 2 6 8 3 10 3 4 0 0 0 12 2 1 1 0 1 1 0 1 0 +Octachlorodibenzofuran 2 0 0 1 1 1 1 1 1 2 2 0 0 0 0 1 0 0 0 0 1 1 5 0 1 4 1 3 1 5 0 8 5 1 6 0 5 1 2 13 5 3 9 18 12 9 9 10 9 3 3 3 8 10 3 2 6 6 8 9 9 2 2 2 7 5 5 7 11 6 4 8 5 6 5 3 2 0 0 3 3 0 3 3 5 4 4 4 8 15 2 3 3 1 1 1 3 6 3 6 9 2 6 7 7 6 7 6 90 15 30 35 11 1 5 21 13 23 10 16 13 5 13 20 11 18 20 5 4 5 25 3 3 2 0 3 3 3 4 4 1 4 3 0 3 0 2 0 0 0 0 0 2 1 3 3 1 1 1 0 1 16 27 21 19 27 31 27 30 35 30 4 3 10 10 0 0 7 1 0 0 0 4 3 3 4 5 0 1 2 6 2 4 2 6 1 0 4 4 3 4 2 3 5 11 0 2 5 2 4 13 3 3 2 4 2 7 4 2 2 1 5 24 3 4 3 3 4 3 8 8 8 6 4 17 8 43 38 27 7 4 4 2 6 6 0 1 2 5 3 2 2 1 2 5 1 4 3 1 1 2 0 1 3 2 0 13 5 2 0 1 2 2 1 0 3 0 1 2 2 1 10 2 2 2 3 3 1 0 1 5 2 1 1 3 1 0 5 8 3 3 2 0 0 0 0 3 5 4 6 1 0 0 1 3 3 1 1 2 8 6 1 6 1 3 5 4 3 5 2 1 2 2 2 0 3 8 2 1 3 0 11 2 1 2 4 5 1 1 11 5 5 14 10 5 5 4 5 0 11 5 8 13 10 8 7 14 5 7 9 8 4 8 1 0 0 6 2 3 3 0 1 3 2 4 3 +1,2,3,7,8-Pentachlorodibenzofuran 1 0 0 2 1 3 3 0 0 0 1 0 0 1 0 0 0 0 0 0 1 2 8 2 4 6 1 3 2 6 1 4 7 0 6 1 6 1 2 23 8 6 7 14 10 6 6 6 5 4 5 6 3 7 7 4 8 5 10 16 12 7 6 4 12 4 5 12 9 13 7 10 6 3 5 3 1 1 0 5 3 2 6 4 6 5 8 5 14 20 2 0 2 1 1 3 3 7 7 8 10 8 11 9 8 7 7 6 15 55 24 25 21 5 5 12 6 20 14 14 5 4 4 14 10 21 26 7 5 6 38 2 2 6 2 3 3 4 5 6 2 4 5 1 3 0 1 1 0 1 1 1 3 2 4 4 0 1 1 0 1 19 39 34 26 32 35 33 36 39 36 7 3 7 7 2 0 6 3 0 0 2 3 1 2 4 2 0 3 3 11 3 5 5 6 3 1 6 5 3 3 2 5 3 6 0 3 11 3 3 22 8 5 1 5 2 6 5 1 3 2 4 10 4 7 5 5 11 9 11 12 13 12 6 11 12 31 52 46 12 4 4 4 5 10 0 1 1 3 4 0 0 3 1 7 3 4 3 3 1 5 0 0 1 1 0 9 7 4 0 2 1 3 1 1 5 0 1 4 2 3 8 5 5 2 1 2 3 0 1 9 2 0 0 1 0 1 7 1 6 3 2 3 1 0 1 7 4 2 3 3 0 2 5 3 4 1 5 8 7 3 1 8 0 4 4 2 6 2 3 1 3 3 3 1 3 12 1 4 5 3 6 4 2 3 0 1 0 0 7 4 6 11 11 6 2 8 3 2 4 9 7 4 6 3 2 5 9 9 6 9 5 5 1 1 2 7 1 2 5 3 3 7 5 6 3 +1,2,3,4,7,8-Hexachlorodibenzofuran 1 0 0 1 1 1 1 0 1 0 1 0 0 1 0 0 0 0 0 0 1 1 5 1 0 3 1 3 1 3 1 1 3 0 3 0 5 1 1 14 7 4 10 20 10 7 7 7 6 5 3 1 4 5 4 2 8 5 9 14 12 4 4 3 11 4 4 9 10 10 5 9 3 4 2 1 0 0 0 3 4 2 3 3 6 5 4 4 7 14 3 1 2 2 2 2 1 3 4 3 6 3 6 6 6 6 9 6 30 24 65 38 16 2 3 13 7 15 7 9 4 8 11 9 8 19 20 6 5 5 29 2 2 3 1 1 2 2 3 4 1 2 3 0 3 0 1 0 0 0 0 0 2 1 3 3 0 1 1 0 1 16 26 32 26 25 26 35 38 29 27 2 3 6 5 1 1 5 1 0 0 2 2 1 2 7 4 0 4 2 7 2 2 5 4 1 0 3 2 1 2 1 2 5 9 0 2 5 2 3 17 5 5 1 4 2 7 3 1 4 2 5 22 1 3 2 2 7 5 10 12 13 8 5 15 9 55 49 45 9 2 3 2 7 8 0 1 1 3 2 1 1 2 2 3 4 3 4 2 1 2 0 1 3 1 0 11 3 3 0 1 0 2 1 0 5 0 0 2 1 3 11 2 2 1 2 3 5 0 2 9 2 0 0 2 1 1 5 4 3 2 2 1 0 0 0 3 4 2 7 1 0 1 3 2 2 0 2 2 8 5 0 5 1 4 4 3 3 3 2 0 2 3 3 1 1 12 1 5 4 1 9 3 1 2 1 2 1 1 9 4 4 8 8 5 3 2 4 1 6 8 8 8 5 4 4 9 4 7 6 15 4 4 0 0 1 8 1 2 5 2 2 4 3 5 2 +1,2,3,4,6,7,8-Heptachlorodibenzofuran 2 0 0 1 1 0 0 1 2 1 4 0 0 1 0 1 0 0 0 0 1 1 3 0 1 3 0 5 1 4 3 3 4 0 5 1 5 2 1 11 7 3 10 24 10 5 6 8 5 4 6 2 6 8 3 1 5 4 10 14 13 4 3 3 7 3 3 8 9 10 5 9 4 4 5 3 1 0 0 3 5 2 3 2 5 4 5 5 8 11 3 2 5 2 2 1 3 5 4 6 8 3 6 7 5 8 9 9 35 25 38 90 13 1 6 17 17 29 15 17 5 10 11 16 12 23 28 5 4 8 32 4 3 4 1 4 4 4 6 7 2 5 4 1 4 1 3 1 0 0 2 1 1 1 5 3 2 1 1 0 2 19 34 34 30 32 39 36 39 43 40 3 3 9 8 1 0 8 3 1 2 1 4 2 2 6 7 0 2 3 9 3 5 4 8 2 1 4 5 3 4 2 3 7 6 0 3 6 2 5 14 6 6 5 5 3 8 6 1 3 2 3 17 2 4 1 1 6 5 10 13 14 7 5 17 9 58 55 50 9 5 4 2 5 7 1 0 1 2 6 0 0 4 2 6 2 4 3 1 3 2 1 1 2 6 1 10 7 7 0 2 0 3 1 0 3 0 1 2 1 4 8 2 3 3 3 6 3 0 3 8 2 1 1 5 1 3 7 6 5 5 3 1 0 0 0 2 8 6 3 1 0 1 2 4 8 1 3 2 8 6 0 11 2 5 5 2 6 2 1 1 2 3 3 3 4 10 2 4 5 1 11 3 0 1 2 3 2 3 8 4 5 9 9 7 3 2 3 0 6 7 8 6 5 4 6 7 7 8 7 12 3 7 1 0 1 4 2 4 4 3 2 4 2 6 2 +2,3,7,8-Tetrachlorodibenzofuran 1 0 1 3 2 4 3 0 0 0 1 3 0 0 0 0 0 0 0 0 0 1 7 0 6 10 2 9 4 10 2 6 12 0 10 2 13 3 2 39 7 7 7 7 11 7 7 6 6 6 2 5 2 5 10 6 7 5 8 15 10 7 7 4 9 4 4 10 6 11 6 8 9 8 11 11 4 4 1 9 7 5 11 10 12 9 11 13 16 21 5 1 4 3 3 6 5 11 10 11 13 11 16 12 12 4 6 4 11 21 16 13 50 4 5 8 9 15 5 11 9 7 8 17 9 20 25 7 6 7 36 4 3 11 3 6 4 5 8 11 7 7 7 3 6 2 4 3 3 5 2 6 5 3 6 9 3 3 2 0 3 19 34 19 20 29 34 19 22 41 33 7 3 6 5 6 0 6 8 3 4 4 7 6 5 6 3 0 6 3 16 4 9 6 8 4 2 7 7 4 4 3 6 2 6 0 9 12 5 8 16 10 9 5 9 7 14 10 2 5 6 8 10 5 8 7 7 10 7 8 10 11 10 5 6 11 23 42 25 11 9 7 5 7 10 1 1 3 6 6 1 1 5 3 12 3 7 4 7 4 7 4 1 2 4 4 14 7 8 2 3 2 5 7 3 6 1 5 6 4 4 14 7 9 7 4 3 3 0 4 11 1 1 3 5 2 1 11 7 6 8 4 4 2 1 2 11 8 9 4 4 1 2 5 6 8 5 5 10 8 7 3 11 2 10 6 5 8 6 5 7 5 4 5 4 4 17 1 4 7 4 12 4 2 4 2 3 5 5 10 3 6 14 12 9 2 8 5 2 7 12 10 5 7 5 6 7 9 15 11 11 7 13 3 2 2 12 4 9 9 4 4 10 5 12 9 +2,3,7,8-Tetrachlorodibenzo-p-dioxin 1 3 0 2 2 4 2 2 2 2 2 2 1 3 2 2 2 3 3 3 2 2 7 4 7 7 2 7 3 9 4 12 12 3 10 2 7 4 1 6 24 14 19 5 9 9 10 9 10 7 3 10 4 7 30 12 20 14 17 21 23 16 12 9 21 17 14 19 21 20 10 21 5 8 9 5 4 3 2 5 7 5 7 7 6 6 8 10 12 10 6 4 8 2 3 8 8 10 8 10 13 8 10 13 7 21 12 13 1 5 2 1 4 52 16 5 7 19 8 22 11 6 5 11 11 19 19 3 4 4 30 6 2 9 4 7 3 4 8 6 5 4 4 5 4 1 3 1 2 3 2 3 4 4 4 4 2 3 4 1 3 28 16 24 28 21 30 20 22 36 28 13 3 5 9 3 3 10 3 2 2 1 3 2 5 7 4 2 3 5 14 1 10 5 9 3 2 6 7 2 5 2 3 2 9 1 5 7 2 2 25 8 7 9 8 5 10 6 4 11 5 7 9 6 7 14 14 18 10 21 21 22 20 18 27 19 18 20 17 18 6 4 5 10 11 3 4 7 9 6 1 1 6 10 6 3 10 4 4 4 5 1 1 1 2 2 17 12 10 4 2 3 4 4 4 8 3 2 2 3 8 12 5 7 2 2 5 4 1 2 5 4 1 4 3 1 2 8 5 5 4 3 6 3 1 7 8 5 3 8 4 3 0 3 3 3 4 6 4 10 2 4 8 3 6 5 9 9 4 7 4 5 4 4 3 4 21 3 2 4 8 21 7 1 3 6 6 7 6 9 4 5 5 13 9 7 5 2 5 15 11 6 9 13 8 10 5 4 9 17 13 9 13 1 1 3 20 6 7 8 2 3 7 6 9 8 +1,2,3,7,8-Pentachlorodibenzo-p-dioxin 1 1 0 3 2 3 2 2 2 2 2 0 1 3 4 4 2 2 2 2 1 0 6 1 5 7 0 8 1 7 3 4 10 3 12 2 5 2 0 7 19 13 26 9 15 13 12 13 13 11 7 7 4 5 19 8 16 12 26 31 28 18 17 16 18 11 12 26 29 27 19 28 2 4 4 2 3 1 1 6 4 3 4 4 6 5 6 7 10 10 5 1 8 3 3 2 2 6 5 14 11 5 8 9 8 30 31 21 5 5 3 6 5 16 65 10 9 21 15 18 8 9 8 11 14 26 26 7 8 8 36 3 0 9 3 5 2 3 3 7 5 3 3 4 2 1 2 1 0 2 1 3 2 2 2 3 2 2 2 1 3 40 22 25 42 33 36 25 26 41 39 11 4 8 7 1 2 10 3 2 2 0 2 1 5 4 4 2 3 4 11 2 8 8 11 5 5 5 6 4 6 6 6 4 16 1 4 5 1 3 19 4 10 8 3 3 6 3 2 11 5 5 14 5 8 11 10 21 18 28 26 29 18 15 32 29 30 20 22 28 5 1 3 7 10 4 4 6 8 4 0 0 6 5 6 2 7 5 2 6 3 1 2 2 4 1 17 5 6 2 2 2 4 2 6 4 3 1 2 1 6 16 3 5 5 0 4 5 1 1 6 10 0 2 2 0 1 6 6 2 5 2 7 1 0 4 5 6 4 4 3 1 1 4 2 3 2 6 3 6 3 3 16 3 4 1 14 7 3 5 5 3 2 2 3 5 25 1 3 6 5 22 5 2 3 12 10 7 7 5 5 4 6 10 5 9 3 2 2 16 11 5 4 14 12 8 5 7 10 12 10 9 12 0 0 2 15 4 3 5 2 2 4 3 6 3 +2,3,4,5-Tetrabromo-6-chlorotoluene 1 1 0 2 2 2 2 2 3 1 2 1 1 1 2 2 1 1 1 1 1 1 3 1 2 10 3 6 1 6 3 14 10 4 10 2 4 0 1 9 28 7 24 22 14 11 13 13 12 11 18 8 3 4 7 6 9 7 14 18 34 7 8 4 12 5 7 18 21 17 7 26 2 1 8 3 4 0 0 5 4 0 4 4 6 3 5 8 12 15 2 4 13 3 4 3 2 8 7 11 14 8 9 11 10 23 34 25 21 12 13 17 8 5 10 110 51 45 14 32 26 13 16 44 23 18 20 9 10 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test8_out.tsv Wed Sep 21 15:29:51 2022 +0000 @@ -0,0 +1,387 @@ + Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone +Perylene_2H12 1.0 0.008896891153965707 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009377328224492198 0.010239453550607024 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007235968947827221 0.006891657259492042 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007486936629404286 0.013191179459472499 0.01631596598658522 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001992860093653935 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021249933816709496 0.0 0.0 0.0 0.0 0.0 0.002335196688019059 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0033915366899381523 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007123990427258006 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03593228486235045 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015484415914145486 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.010911892551774379 0.0 +Perylene 0.008896891153965707 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 0.9991389326278478 0.996366079886053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008284896097109436 0.0009446033937638271 0.06551553034555055 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0008248388058488602 0.002368587153274104 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0017077661637460036 0.0 0.0 0.0 0.0 0.0 0.003019731877234981 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005639179773964824 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0005876723738113762 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007255795073201506 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03699461868780602 0.0 +Phenanthrene_2H10 0.0 0.0 1.0 0.004953006270920451 0.004914925343888381 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009527618940963764 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007760106520469807 0.0 0.0 0.00011468689259925539 0.0 0.00012323816066051426 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002229393938843278 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0016243993049242466 0.0 0.00309382214857367 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04316330107729665 0.0037592937193737536 0.033930047242177755 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0009251928850731684 0.00031908108322371604 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002000105351602105 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000592054304723584 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007490156821797164 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.004077399967224017 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0034054268468407044 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003610907410814253 0.0 0.0 0.0 0.0 0.0 0.001046962639864939 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002408573034299779 0.0 0.0 0.0 0.0 0.0 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