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adapt tests to new summaries
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@mfleisch
mfleisch committed Jul 3, 2023
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22 changes: 11 additions & 11 deletions sirius_cli/src/test/test_results/mgf_candidates/formula_candidates.tsv
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rank formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 1 C21H27NO4 [M + H]+ C21H27NO4 24.65417225757305 16.673823307501223 7.98034895007183 10 0.9945969759520045 0.007637492516338191 0.4982304820065859 0.7071154657093854
2 2 C19H29NO4 [M + Na]+ C19H29NO4 21.14569419257409 15.328042039004671 5.817652153569419 10 0.9945969759520045 0.8982080585874639 1.2778688586195766 7.423133528795216
3 3 C17H23N7O2 [M + H]+ C17H23N7O2 19.270167038174378 14.209441689860592 5.060725348313786 10 0.9945969759520045 0.8982080585874639 1.2778688586195766 8.203923029468156
4 4 C15H28N5O3P [M + H]+ C15H28N5O3P 18.874745611339133 13.87676301554373 4.997982595795404 10 0.9945969759520045 0.8982080585874639 1.2778688586195766 3.5880578691669838
5 5 C19H25N4O3 [M + H]+ C19H25N4O3 18.047443230086564 10.915836537157713 7.131606692928852 9 0.9900893988366646 -0.01690518911597119 0.6982192702970249 4.455519247668116
6 6 C17H29N5O [M + K]+ C17H29N5O 15.00462580213599 14.724156079206512 0.28046972292947725 11 0.9999999999999998 -1.461376225764996 2.4522252659018866 3.2647482579632285
7 7 C17H30N2O4P [M + H]+ C17H30N2O4P 14.662475232609417 8.064939679043038 6.597535553566379 9 0.9888793275025645 -0.28967448264108003 0.9201704555380266 -0.1603459126330561
8 8 C13H33N3O4P2 [M + H]+ C13H33N3O4P2 14.270528279509012 11.207732656567146 3.0627956229418665 10 0.9945969759520047 -0.4982304820065859 1.2778688586195766 -1.0278072909754976
9 9 C19H31N2O2 [M + K]+ C19H31N2O2 11.942179098282763 10.62247877626541 1.3197003220173515 10 0.9945969759520045 -2.150500852166065 2.150500852166065 -0.48365552383681126
10 10 C15H34N3O2P [M + K]+ C15H34N3O2P 11.940863632556848 11.940863632556848 0.0 10 0.9945969759520045 -2.2458900015019885 2.2458900015019885 -1.351116902337944
formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 C21H27NO4 [M + H]+ C21H27NO4 24.65417225757305 16.673823307501223 7.98034895007183 10 0.9945969759520045 0.007637492516338191 0.4982304820065859 0.7071154657093854
2 C19H29NO4 [M + Na]+ C19H29NO4 21.14569419257409 15.328042039004671 5.817652153569419 10 0.9945969759520045 0.8982080585874639 1.2778688586195766 7.423133528795216
3 C17H23N7O2 [M + H]+ C17H23N7O2 19.270167038174378 14.209441689860592 5.060725348313786 10 0.9945969759520045 0.8982080585874639 1.2778688586195766 8.203923029468156
4 C15H28N5O3P [M + H]+ C15H28N5O3P 18.874745611339133 13.87676301554373 4.997982595795404 10 0.9945969759520045 0.8982080585874639 1.2778688586195766 3.5880578691669838
5 C19H25N4O3 [M + H]+ C19H25N4O3 18.047443230086564 10.915836537157713 7.131606692928852 9 0.9900893988366646 -0.01690518911597119 0.6982192702970249 4.455519247668116
6 C17H29N5O [M + K]+ C17H29N5O 15.00462580213599 14.724156079206512 0.28046972292947725 11 0.9999999999999998 -1.461376225764996 2.4522252659018866 3.2647482579632285
7 C17H30N2O4P [M + H]+ C17H30N2O4P 14.662475232609417 8.064939679043038 6.597535553566379 9 0.9888793275025645 -0.28967448264108003 0.9201704555380266 -0.1603459126330561
8 C13H33N3O4P2 [M + H]+ C13H33N3O4P2 14.270528279509012 11.207732656567146 3.0627956229418665 10 0.9945969759520047 -0.4982304820065859 1.2778688586195766 -1.0278072909754976
9 C19H31N2O2 [M + K]+ C19H31N2O2 11.942179098282763 10.62247877626541 1.3197003220173515 10 0.9945969759520045 -2.150500852166065 2.150500852166065 -0.48365552383681126
10 C15H34N3O2P [M + K]+ C15H34N3O2P 11.940863632556848 11.940863632556848 0.0 10 0.9945969759520045 -2.2458900015019885 2.2458900015019885 -1.351116902337944
2 changes: 1 addition & 1 deletion sirius_cli/src/test/test_results/mgf_candidates/structure_candidates.tsv
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rank formulaRank ConfidenceScore CSI:FingerIDScore molecularFormula adduct InChIkey2D InChI name smiles xlogp pubchemids links dbflags
structureRankPerFormula formulaRank ConfidenceScore CSI:FingerIDScore molecularFormula adduct InChIkey2D InChI name smiles xlogp pubchemids links dbflags
1 1 0.8708826550014862 -3.262869483152835 C21H27NO4 [M + H]+ KGPAYJZAMGEDIQ InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 Laudanosine CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC 3.70000005 15548;73397;978314;6957955;6957956;24180313;131668300 HMDB:(30213);SuperNatural:(SN00155856 SN00048021);ZINC bio:(ZINC00621828 ZINC00621833);additional;MeSH:(15548 73397);Plantcyc:(CPD-15741);PubMed;NORMAN:(NS00002032);COCONUT:(CNP0123663 CNP0236332);KNApSAcK:(28454);Natural Products:(UNPD195024 UNPD153560);PubChem:(15548 73397 978314 6957955 6957956 24180313 131668300);CHEBI:(136734 91599 6389 134210);PubChem class - bio and metabolites;KEGG:(C09558);PubChem class - safety and toxic;Training Set;Biocyc:(CPD-15741) 88009086
2 1 N/A -86.96508835580653 C21H27NO4 [M + H]+ VDGYRASFPNRLPJ InChI=1S/C21H27NO4/c1-22(2)9-8-15-12-18(23)20(25-4)13-16(15)17(22)10-14-6-7-19(24-3)21(11-14)26-5/h6-7,11-13,17H,8-10H2,1-5H3/p+1 1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)O)C 3.4000001 159072 COCONUT:(CNP0395560);Natural Products:(UNPD116669);PubChem:(159072);SuperNatural:(SN00296945) 3178498
3 1 N/A -102.18328682988958 C21H27NO4 [M + H]+ VHLMUHYXPXECPC InChI=1S/C21H27NO4/c1-22(2)9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-19(24-3)18(23)11-14/h6-7,11-13,17H,8-10H2,1-5H3/p+1 null C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC)C 3.4000001 101936516;102341644 PubChem:(101936516 102341644);Natural Products:(UNPD51414) 32770
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12 changes: 6 additions & 6 deletions ..._cli/src/test/test_results/ms_candidates/compound_class_annotation/formula_candidates.tsv
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rank formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 1 C20H17NO6 [M + H]+ C20H17NO6 58.74109152060468 50.860595041273314 7.880496479331364 18 0.7635116606929137 0.044628901820478434 0.7766507911760245 2.0461814877443665
2 2 C21H13N5O2 [M + H]+ C21H13N5O2 53.34213857165685 45.65109684329618 7.691041728360665 16 0.7570034182197162 -4.058108214378044 4.058108214378044 -1.5869142153900166
3 3 C18H15N4O5 [M + H]+ C18H15N4O5 51.25505270842449 44.56044608899578 6.6946066194287095 18 0.7635116606929137 4.658299288964402 4.658299288964402 5.693653187416267
4 4 C23H15N2O3 [M + H]+ C23H15N2O3 50.65260193368094 44.62133222247424 6.031269711206701 18 0.7635116606929137 -8.706408582060229 8.706408582060229 -5.234385914753081
5 5 C8H21N3O13 [M + H]+ C8H21N3O13 47.99427037743403 47.99427037743403 0.0 18 0.7635116606929137 -6.006938324171548 6.006938324171548 -2.9807121525806375
formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 C20H17NO6 [M + H]+ C20H17NO6 58.74109152060468 50.860595041273314 7.880496479331364 18 0.7635116606929137 0.044628901820478434 0.7766507911760245 2.0461814877443665
2 C21H13N5O2 [M + H]+ C21H13N5O2 53.34213857165685 45.65109684329618 7.691041728360665 16 0.7570034182197162 -4.058108214378044 4.058108214378044 -1.5869142153900166
3 C18H15N4O5 [M + H]+ C18H15N4O5 51.25505270842449 44.56044608899578 6.6946066194287095 18 0.7635116606929137 4.658299288964402 4.658299288964402 5.693653187416267
4 C23H15N2O3 [M + H]+ C23H15N2O3 50.65260193368094 44.62133222247424 6.031269711206701 18 0.7635116606929137 -8.706408582060229 8.706408582060229 -5.234385914753081
5 C8H21N3O13 [M + H]+ C8H21N3O13 47.99427037743403 47.99427037743403 0.0 18 0.7635116606929137 -6.006938324171548 6.006938324171548 -2.9807121525806375
2 changes: 1 addition & 1 deletion ...li/src/test/test_results/ms_candidates/compound_class_annotation/structure_candidates.tsv
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rank formulaRank ConfidenceScore CSI:FingerIDScore molecularFormula adduct InChIkey2D InChI name smiles xlogp pubchemids links dbflags
structureRankPerFormula formulaRank ConfidenceScore CSI:FingerIDScore molecularFormula adduct InChIkey2D InChI name smiles xlogp pubchemids links dbflags
1 1 0.8685744767212771 -8.612259299908134 C20H17NO6 [M + H]+ IYGYMKDQCDOMRE InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3 Bicculine CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 2.5999999 2376;10237;120698;120734;185838;1767331;6710622;6958650;6971174;6971177;15558370;46783703 SuperNatural:(SN00363743 SN00024423 SN00024497 SN00365073);ZINC bio:(ZINC04082352 ZINC19632769 ZINC19899010 ZINC19899011 ZINC31502675);additional;MeSH:(10237);PubMed;NORMAN:(NS00031807);COCONUT:(CNP0191492);KNApSAcK:(1820);Natural Products:(UNPD75975 UNPD26294 UNPD172083 UNPD176949);PubChem:(2376 10237 120698 120734 185838 1767331 6710622 6958650 6971174 6971177 15558370 46783703);CHEBI:(93797 68991 3092 93802);PubChem class - bio and metabolites;KEGG:(C09364 C09372);PubChem class - safety and toxic;Training Set 87875958
2 1 N/A -107.08803526025386 C20H17NO6 [M + H]+ GDFCROCCWCFYQI InChI=1S/C20H17NO6/c1-21-3-2-10-4-14-15(24-8-23-14)5-11(10)18(21)19-12-6-16-17(26-9-25-16)7-13(12)20(22)27-19/h4-7,18-19H,2-3,8-9H2,1H3 (5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one CN1CCC2=CC3=C(C=C2C1C4C5=CC6=C(C=C5C(=O)O4)OCO6)OCO3 2.5999999 10713985;10948570;11728284;73075784 COCONUT:(CNP0113852);Natural Products:(UNPD26976);PubChem:(10713985 10948570 11728284 73075784);SuperNatural:(SN00303101) 3178498
3 1 N/A -192.73603612012695 C20H17NO6 [M + H]+ FMSAUXVLMOWFGE InChI=1S/C20H17NO6/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(22)27-20/h2-3,6-7H,4-5,8-10H2,1H3 6''-methylspiro[6H-[1,3]dioxolo[4,5-h]isochromene-7,5''-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-9-one CN1CCC2=CC3=C(C=C2C14CC5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 3.0 5318974 COCONUT:(CNP0316419);KNApSAcK:(41037);Natural Products:(UNPD7591);PubChem:(5318974);SuperNatural:(SN00230842) 3178514
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4 changes: 2 additions & 2 deletions sirius_cli/src/test/test_results/ms_candidates/formula_annotation/formula_candidates.tsv
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rank formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 1 C20H17NO6 [M + H]+ C20H17NO6 58.74109152060468 50.860595041273314 7.880496479331364 18 0.7635116606929137 0.044628901820478434 0.7766507911760245 2.0461814877443665
formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 C20H17NO6 [M + H]+ C20H17NO6 58.74109152060468 50.860595041273314 7.880496479331364 18 0.7635116606929137 0.044628901820478434 0.7766507911760245 2.0461814877443665
12 changes: 6 additions & 6 deletions sirius_cli/src/test/test_results/ms_candidates/ignore_formula/formula_candidates.tsv
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rank formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 1 C20H17NO6 [M + H]+ C20H17NO6 58.74109152060468 50.860595041273314 7.880496479331364 18 0.7635116606929137 0.044628901820478434 0.7766507911760245 2.0461814877443665
2 2 C21H13N5O2 [M + H]+ C21H13N5O2 53.34213857165685 45.65109684329618 7.691041728360665 16 0.7570034182197162 -4.058108214378044 4.058108214378044 -1.5869142153900166
3 3 C18H15N4O5 [M + H]+ C18H15N4O5 51.25505270842449 44.56044608899578 6.6946066194287095 18 0.7635116606929137 4.658299288964402 4.658299288964402 5.693653187416267
4 4 C23H15N2O3 [M + H]+ C23H15N2O3 50.65260193368094 44.62133222247424 6.031269711206701 18 0.7635116606929137 -8.706408582060229 8.706408582060229 -5.234385914753081
5 5 C8H21N3O13 [M + H]+ C8H21N3O13 47.99427037743403 47.99427037743403 0.0 18 0.7635116606929137 -6.006938324171548 6.006938324171548 -2.9807121525806375
formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 C20H17NO6 [M + H]+ C20H17NO6 58.74109152060468 50.860595041273314 7.880496479331364 18 0.7635116606929137 0.044628901820478434 0.7766507911760245 2.0461814877443665
2 C21H13N5O2 [M + H]+ C21H13N5O2 53.34213857165685 45.65109684329618 7.691041728360665 16 0.7570034182197162 -4.058108214378044 4.058108214378044 -1.5869142153900166
3 C18H15N4O5 [M + H]+ C18H15N4O5 51.25505270842449 44.56044608899578 6.6946066194287095 18 0.7635116606929137 4.658299288964402 4.658299288964402 5.693653187416267
4 C23H15N2O3 [M + H]+ C23H15N2O3 50.65260193368094 44.62133222247424 6.031269711206701 18 0.7635116606929137 -8.706408582060229 8.706408582060229 -5.234385914753081
5 C8H21N3O13 [M + H]+ C8H21N3O13 47.99427037743403 47.99427037743403 0.0 18 0.7635116606929137 -6.006938324171548 6.006938324171548 -2.9807121525806375
22 changes: 11 additions & 11 deletions sirius_cli/src/test/test_results/txt_candidates/formula_candidates.tsv
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rank formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 1 C20H19NO5 [M + H]+ C20H19NO5 63.160140140255855 57.55506758508655 5.605072555169306 11 0.9768339383406456 -0.5813449707174277 1.3219177746041897 3.1214951234137613
2 2 C18H17N4O4 [M + H]+ C18H17N4O4 53.61451153935582 49.23973624147446 4.37477529788136 11 0.9768339383406456 5.001603406900166 5.001603406900166 6.912945050816406
3 3 C14H20N5O4P [M + H]+ C14H20N5O4P 50.57209781428002 48.46680575586985 2.1052920584101695 11 0.9768339383406456 3.7115607885561896 3.7115607885561896 6.035521866976985
4 4 C18H23N2O3 [M + K]+ C18H23N2O3 50.28920655000292 49.937249749075065 0.3519568009278622 11 0.9768339383406456 -2.191475037951675 2.191475037951675 1.9170494861030303
5 5 C16H22N2O5P [M + H]+ C16H22N2O5P 48.08762956871033 44.094783574272334 3.9928459944379893 11 0.9768339383406456 -1.7227514237507853 2.244071939734854 2.244071939734854
6 6 C16H21N5O2 [M + K]+ C16H21N5O2 47.246149520645865 47.246149520645865 0.0 11 0.9768339383406456 -0.1428516444909188 3.5561920636205326 5.708499413505675
7 7 C12H25N3O5P2 [M + H]+ C12H25N3O5P2 47.192764052165806 46.93258444464941 0.26017960751639824 11 0.9768339383406456 -2.4398745256308123 2.4398745256308123 1.3666487558954326
8 8 C8H17N11O4 [M + Na]+ C8H17N11O4 46.04886273360393 46.04886273360393 0.0 8 0.9650482256008508 -7.705542780384539 7.705542780384539 -2.8636963094683
9 9 C7H21N7O8 [M + Na]+ C7H21N7O8 45.54063186414591 45.54063186414591 0.0 8 0.9650482256008508 -3.0846635076808355 3.0846635076808355 0.9128101517890741
10 10 C8H20N2O12 [M + H3N + H]+ C8H23N3O12 45.25175302895966 45.25175302895966 0.0 8 0.9650482256008508 -6.777365923188512 6.777365923188512 -2.103827263810746
formulaRank molecularFormula adduct precursorFormula SiriusScore TreeScore IsotopeScore numExplainedPeaks explainedIntensity medianMassErrorFragmentPeaks(ppm) medianAbsoluteMassErrorFragmentPeaks(ppm) massErrorPrecursor(ppm) lipidClass
1 C20H19NO5 [M + H]+ C20H19NO5 63.160140140255855 57.55506758508655 5.605072555169306 11 0.9768339383406456 -0.5813449707174277 1.3219177746041897 3.1214951234137613
2 C18H17N4O4 [M + H]+ C18H17N4O4 53.61451153935582 49.23973624147446 4.37477529788136 11 0.9768339383406456 5.001603406900166 5.001603406900166 6.912945050816406
3 C14H20N5O4P [M + H]+ C14H20N5O4P 50.57209781428002 48.46680575586985 2.1052920584101695 11 0.9768339383406456 3.7115607885561896 3.7115607885561896 6.035521866976985
4 C18H23N2O3 [M + K]+ C18H23N2O3 50.28920655000292 49.937249749075065 0.3519568009278622 11 0.9768339383406456 -2.191475037951675 2.191475037951675 1.9170494861030303
5 C16H22N2O5P [M + H]+ C16H22N2O5P 48.08762956871033 44.094783574272334 3.9928459944379893 11 0.9768339383406456 -1.7227514237507853 2.244071939734854 2.244071939734854
6 C16H21N5O2 [M + K]+ C16H21N5O2 47.246149520645865 47.246149520645865 0.0 11 0.9768339383406456 -0.1428516444909188 3.5561920636205326 5.708499413505675
7 C12H25N3O5P2 [M + H]+ C12H25N3O5P2 47.192764052165806 46.93258444464941 0.26017960751639824 11 0.9768339383406456 -2.4398745256308123 2.4398745256308123 1.3666487558954326
8 C8H17N11O4 [M + Na]+ C8H17N11O4 46.04886273360393 46.04886273360393 0.0 8 0.9650482256008508 -7.705542780384539 7.705542780384539 -2.8636963094683
9 C7H21N7O8 [M + Na]+ C7H21N7O8 45.54063186414591 45.54063186414591 0.0 8 0.9650482256008508 -3.0846635076808355 3.0846635076808355 0.9128101517890741
10 C8H20N2O12 [M + H3N + H]+ C8H23N3O12 45.25175302895966 45.25175302895966 0.0 8 0.9650482256008508 -6.777365923188512 6.777365923188512 -2.103827263810746
2 changes: 1 addition & 1 deletion sirius_dist/src/test/java/MgfTestLocal.java
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Original file line number Diff line number Diff line change
Expand Up @@ -29,7 +29,7 @@ public void testTopCandidates() throws IOException {


int rank_count = 3;
int table_feature = 2;
int table_feature = 1;
String[] pre_formula = TestMethods.readCandidates(absPath + "sirius_cli/src/test/test_results/mgf_candidates/formula_candidates.tsv".replace("/", sep), rank_count, table_feature);
String[] post_formula = TestMethods.readCandidates(temp_summary + "formula_candidates.tsv", rank_count, table_feature);
System.out.println(String.join(",", pre_formula));
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2 changes: 1 addition & 1 deletion sirius_dist/src/test/java/MsTestLocal.java
View file
Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,7 @@ public void testTopCandidates() throws IOException {


int rank_count = 3;
int table_feature = 2;
int table_feature = 1;
String[] pre_formula = TestMethods.readCandidates(absPath + "sirius_cli/src/test/test_results/ms_candidates/ignore_formula/formula_candidates.tsv".replace("/", sep), rank_count, table_feature);
String[] post_formula = TestMethods.readCandidates(temp_summary + "formula_candidates.tsv", rank_count, table_feature);
System.out.println(String.join(",", pre_formula));
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2 changes: 1 addition & 1 deletion sirius_dist/src/test/java/TxtTestLocal.java
View file
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ public class TxtTestLocal {
@DisplayName("Testing if SIRIUS calculates expected formula candidates with txt file.")
public void testTopCandidates(){
int rank_count = 3;
int table_feature = 2;
int table_feature = 1;
String[] pre_formula = TestMethods.readCandidates(absPath + "sirius_cli/src/test/test_results/txt_candidates/formula_candidates.tsv".replace("/", sep), rank_count, table_feature);
String[] post_formula = TestMethods.readCandidates(absPath + "sirius_cli/src/test/temp_results/txt_temp_summary/1_unknown_/formula_candidates.tsv".replace("/", sep), rank_count, table_feature);
System.out.println(String.join(",", pre_formula));
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