diff test-data/edge_case.tabular @ 6:f0fe957df1cc draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 148c6b04fff1cedd890d33e98d4fd787026a8628

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/edge_case.tabular	Thu Jun 12 09:17:20 2025 +0000
@@ -0,0 +1,176 @@
+name	formula	rt	group
+Glyphosate	C3H8NO5P		QCmix+
+Chlormequat chloride	C5H13NCl		QCmix+
+(Aminomethyl)phosphonic acid	CH6NO3P		QCmix+
+alpha-Fluoro-beta-alanine	C3H6NO2F		QCmix+
+5-fluorouracil	C4H3N2O2F		QCmix+
+Gemcitabine	C9H11N3O4F2	1.10	QCmix+
+Cyclophosphamide	C7H15N2O2Cl2P	4.20	QCmix+
+Cytarabine	C9H13N3O5	0.80	QCmix+
+Ifosfamide	C7H15N2O2Cl2P	3.90	QCmix+
+Paraquat dichloride	C12H14N2		QCmix+
+Acetaminophen sulfate	C8H9NO5S	0.50	QCmix+
+Acetaminophen mercapturate	C13H16N2O5S	2.30	QCmix+
+Resorcinol	C6H6O2		QCmix+
+Caffeic acid 3-O-sulfate	C9H8O7S		QCmix+
+Omethoate	C5H12NO4PS	1.30	QCmix+
+Malathion dicarboxylic Acid	C6H11O6PS2	4.30	QCmix+
+4-Nitrophenol	C6H5NO3		QCmix+
+2-(diethylamino)-6-methylpyrimidin-4-ol	C9H15N3O	1.60	QCmix+
+"O,O-Dimethyldithiophosphate"	C2H7O2PS2	4.30	QCmix+
+"1,3-Dichloro-2-propanol"	C3H6OCl2		QCmix+
+Acetaminophen	C8H9NO2	1.50	QCmix+
+Methylparaben	C8H8O3	6.80	QCmix+
+Butylparaben	C11H14O3	6.80	QCmix+
+Bentazone	C10H12N2O3S		QCmix+
+"2,4-Dihydroxybenzophenone"	C13H10O3	7.20	QCmix+
+"2,6-Diethylaniline"	C10H15N	5.10	QCmix+
+DEET	C12H17NO	5.80	QCmix+
+"2,4-Dichlorophenol"	C6H4OCl2	0.80	QCmix+
+3-Phenoxybenzoic acid	C13H10O3	7.16	QCmix+
+"3,5,6-Trichloro-2-pyridinol"	C5H2NOCl3	6.80	QCmix+
+Perfluorohexanesulfonic acid	C6HO3F13S		QCmix+
+"2,4-Dibromophenol"	C6H4OBr2		QCmix+
+Bisphenol A	C15H16O2	7.10	QCmix+
+Benzophenone	C13H10O	7.20	QCmix+
+"Tris(1,3-dichloro-2-propyl) phosphate"	C9H15O4Cl6P	7.40	QCmix+
+Ibuprofen	C13H18O2		QCmix+
+Ipconazole	C18H24N3OCl	7.60	QCmix+
+Chlorfenvinphos	C12H14O4Cl3P	7.40	QCmix+
+Fipronil sulfone	C12H4N4O2Cl2F6S	7.24	QCmix+
+"2,3,4,5-Tetrachlorophenol"	C6H2OCl4		QCmix+
+"Tris(2,3-dibromopropyl) phosphate"	C9H15O4Br6P		QCmix+
+Mono-2-ethylhexyl phthalate	C16H22O4	8.04	QCmix+
+Fipronil	C12H4N4OCl2F6S	7.07	QCmix+
+Perfluorooctanesulfonic acid	C8HO3F17S		QCmix+
+"2,3,4,5-Tetrabromophenol"	C6H2OBr4		QCmix+
+Perfluorooctanoic acid	C8HO2F15		QCmix+
+Triclosan	C12H7O2Cl3	5.65	QCmix+
+Perfluorononanoic acid	C9HO2F17		QCmix+
+Paclitaxel	C47H51NO14	8.00	QCmix+
+Acetaminophen glucuronide	C14H17NO8	3.00	QCmix+
+Lidocaine	C14H22N2O	1.70	QCmix+
+"Bis(1,3-dichloro-2-propyl) phosphate"	C6H11O4Cl4P	6.30	QCmix+
+Irinotecan Hydrochloride Trihydrate	C33H38N4O6	6.80	QCmix+
+5-Azacytidine	C8H12N4O5		QCmix+
+Dacarbazine	C6H10N6O	1.00	QCmix+
+"1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane"	C4H3OF7		QCmix+
+Tamoxifen Citrate	C26H29NO	7.10	QCmix+
+Amoxicillin	C16H19N3O5S	1.20	QCmix+
+Bisphenol S Bis-b-d-Glucuronide	C24H26O16S		QCmix+
+Pentafluoroethanesulfonic acid	C2HO3F5S		QCmix+
+Crotetamide	C12H22N2O2	4.20	QCmix+
+Deoxynivalenol	C15H20O6	2.20	QCmix+
+Cotinine	C10H12N2O	1.00	QCmix+
+Hydroxycotinine	C10H12N2O2	0.90	QCmix+
+Bisphenol A b-D-Glucuronide	C21H24O8		QCmix+
+Fumonisin b1	C34H59NO15	6.00	QCmix+
+Vincristine	C46H56N4O10	5.60	QCmix+
+alpha-Hexabromocyclododecane	C12H18Br6		QCmix+
+Etoposide	C29H32O13	7.30	QCmix+
+Methotrexate	C20H22N8O5	3.30	QCmix+
+Aminopterin	C19H20N8O5	2.60	QCmix+
+Bisphenol A sulfate	C15H16O5S		QCmix+
+Ciprofloxacin	C17H18N3O3F	4.30	QCmix+
+Benzo[a]anthracene	C18H12		QCmix+
+Dibutyl decanedioate	C18H34O4	7.70	QCmix+
+Benzo[a]pyrene	C20H12		QCmix+
+"Indeno[1,2,3-cd]pyrene"	C22H12		QCmix+
+"2,2',4,4',5,5'-Hexachlorobiphenyl"	C12H4Cl6		QCmix+
+Bis(2-ethylhexyl) terephthalate	C24H38O4	8.00	QCmix+
+Bis(2-ethylhexyl) phthalate	C24H38O4	8.04	QCmix+
+Tris(2-ethylhexyl) trimellitate	C33H54O6	9.90	QCmix+
+Bis(2-ethylhexyl) tetrabromophthalate	C24H34O4Br4		QCmix+
+Abamectin 	C48H72O14		PM4+
+Acetamiprid 	C10H11N4Cl	4.13	PM4+
+Ametryn 	C9H17N5S	5.66	PM4+
+Amitraz 	C19H23N3	7.97	PM4+
+Azoxystrobin 	C22H17N3O5	7.51	PM4+
+Benalaxyl 	C20H23NO3	7.60	PM4+
+Benzoximate 	C18H18NO5Cl	7.68	PM4+
+Boscalid 	C18H12N2OCl2	7.40	PM4+
+Butafenacil 	C20H18N2O6ClF3	7.31	PM4+
+Carbetamide 	C12H16N2O3	4.92	PM4+
+Carfentrazone ethyl 	C15H14N3O3Cl2F3	7.43	PM4+
+Chlorantraniliprole 	C18H14N5O2BrCl2	7.30	PM4+
+Clofentezine 	C14H8N4Cl2	7.93	PM4+
+Cymoxanil 	C7H10N4O3	3.61	PM4+
+Cyprodinil 	C14H15N3	7.39	PM4+
+Cyromazine 	C6H10N6	0.81	PM4+
+Dimoxystrobin 	C19H22N2O3	7.58	PM4+
+Dinotefuran 	C7H14N4O3	1.54	PM4+
+Doramectin 	C50H74O14		PM4+
+Eprinomectin 	C49H73NO14		PM4+
+Famoxadon 	C22H18N2O4		PM4+
+Fenazaquin 	C20H22N2O	9.68	PM4+
+Fenhexamid 	C14H17NO2Cl2	7.28	PM4+
+Fenpyroximate 	C24H27N3O4	8.51	PM4+
+Flonicamid 	C9H6N3OF3	1.75	PM4+
+Fluazinam	C13H4N4O4Cl2F6		PM4+
+Fludioxonil 	C12H6N2O2F2	7.07	PM4+
+Fluoxastrobin 	C21H16N4O5ClF	7.62	PM4+
+Flutolanil 	C17H16NO2F3	7.01	PM4+
+Furalaxyl 	C17H19NO4	7.04	PM4+
+Halofenozide 	C18H19N2O2Cl	7.09	PM4+
+Imazalil 	C14H14N2OCl2	5.14	PM4+
+Imidacloprid 	C9H10N5O2Cl	3.88	PM4+
+Ivermectin 	C48H74O14		PM4+
+Kresoxim methyl 	C18H19NO4	7.60	PM4+
+Mandipropamid 	C23H22NO4Cl	7.54	PM4+
+Mepanipyrim 	C14H13N3	7.50	PM4+
+Mepronil 	C17H19NO2	7.26	PM4+
+Metaflumizone 	C24H16N4O2F6	7.64	PM4+
+Metalaxyl 	C15H21NO4	6.64	PM4+
+Methoxyfenozide 	C22H28N2O3	7.21	PM4+
+Moxidectin 	C37H53NO8	8.67	PM4+
+Myclobutanil 	C15H17N4Cl	7.08	PM4+
+Nitenpyram 	C11H15N4O2Cl	1.69	PM4+
+Oxadixyl 	C14H18N2O4	5.40	PM4+
+Picoxystrobin 	C18H16NO4F3	7.33	PM4+
+Piperonyl butoxide 	C19H30O5		PM4+
+Prochloraz 	C15H16N3O2Cl3	7.67	PM4+
+Prometon 	C10H19N5O	4.22	PM4+
+Pymetrozine 	C10H11N5O	1.47	PM4+
+Pyracarbolid 	C13H15NO2	5.83	PM4+
+Pyrimethanil 	C12H13N3	6.88	PM4+
+Pyriproxyfen 	C20H19NO3	8.01	PM4+
+Quinoxyfen 	C15H8NOCl2F	8.34	PM4+
+Rotenone 	C23H22O6	8.44	PM4+
+Secbumeton 	C10H19N5O	4.22	PM4+
+Spiroxamine 	C18H35NO2	5.76	PM4+
+Tebufenozide 	C22H28N2O2	7.29	PM4+
+Tebufenpyrad 	C18H24N3OCl	7.71	PM4+
+Terbumeton 	C10H19N5O	4.22	PM4+
+Triadimefon 	C14H16N3O2Cl	7.19	PM4+
+Trifloxystrobin 	C20H19N2O4F3	7.58	PM4+
+Zoxamide 	C14H16NO2Cl3	7.57	PM4+
+Acibenzolar-S-methyl 	C8H6N2OS2	7.84	PM5+
+Bupirimate 	C13H24N4O3S	7.10	PM5+
+Buprofezin 	C16H23N3OS	7.55	PM5+
+Carboxin 	C12H13NO2S	6.69	PM5+
+Clethodim 	C17H26NO3ClS	7.81	PM5+
+Clothianidin 	C6H8N5O2ClS	3.50	PM5+
+Cyazofamid 	C13H13N4O2ClS	7.40	PM5+
+Ethiprole 	C13H9N4OCl2F3S	6.87	PM5+
+Ethofumesate 	C13H18O5S	6.95	PM5+
+Fenamidone 	C17H17N3OS	7.28	PM5+
+Fipronil 	C12H4N4OCl2F6S	7.08	PM5+
+Flubendiamide 	C23H22N2O4F7IS	7.31	PM5+
+Flufenacet 	C14H13N3O2F4S	7.14	PM5+
+Hexythiazox 	C17H21N2O2ClS	8.01	PM5+
+Mefenacet 	C16H14N2O2S	7.73	PM5+
+Mesotrione 	C14H13NO7S		PM5+
+Methoprotryne 	C11H21N5OS	6.34	PM5+
+Metribuzin 	C8H14N4OS	5.56	PM5+
+Prometryne 	C10H19N5S	6.31	PM5+
+Propargite 	C19H26O4S	7.69	PM5+
+Prothioconazole 	C14H15N3OCl2S		PM5+
+Pyridaben 	C19H25N2OClS	8.08	PM5+
+Simetryn 	C8H15N5S	4.97	PM5+
+Sulfentrazone 	C11H10N4O3Cl2F2S	5.92	PM5+
+Terbutryn 	C10H19N5S	6.31	PM5+
+Thiabendazole 	C10H7N3S	3.30	PM5+
+Thiacloprid 	C10H9N4ClS	5.32	PM5+
+Thiamethoxam 	C8H10N5O3ClS	2.88	PM5+
+Thiofanox 	C9H18N2O2S		PM5+
+Tricyclazole 	C9H7N3S		PM5+