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-rw-r--r--models/mutagenicity-mp2d/crossvalidation/3/test/predictions831
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/3/test/predictions b/models/mutagenicity-mp2d/crossvalidation/3/test/predictions
deleted file mode 100644
index 599fdc4..0000000
--- a/models/mutagenicity-mp2d/crossvalidation/3/test/predictions
+++ /dev/null
@@ -1,831 +0,0 @@
-ON(c1ccc(cc1)Br)C(=O)C,,0,0.48418972332015814,0.15217391304347827,0.6363636363636364,4
-COC(=O)C(Cl)C,,0,0.25978890023833845,0.0735444330949949,0.3333333333333333,8
-ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.11829025372360907,0.8817097462763909,1.0,28
-N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,,1,0.0,1.0,1.0,8
-O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,,0,0.2915094063262937,0.25394513912825173,0.5454545454545454,27
-Cc1ccccc1Cl,,0,0.3226714888733917,0.17732851112660825,0.5,189
-CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,,1,0.0,1.0,1.0,3
-Sc1nc2c(s1)cccc2,,0,0.4124316193402416,0.2239320170233947,0.6363636363636364,11
-CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,,0,0.9532526623935843,0.04674733760641567,1.0,15
-O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,,0,0.34615384615384615,0.0,0.34615384615384615,5
-O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,,1,0.2257493360313646,0.7742506639686354,1.0,9
-CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,,0,0.47368421052631576,0.0,0.47368421052631576,4
-CCc1ccc(nc1)C(F)(F)F,,0,0.5465546257521081,0.03677870758122533,0.5833333333333334,10
-Oc1nc(Cl)nc(n1)Cl,,,,,0.2222222222222222,1
-CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,,1,0.0,1.0,1.0,4
-Fc1c(N)cc(c(c1Cl)F)Cl,,0,0.1996661884793644,0.11283381152063564,0.3125,13
-CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,,1,0.10429037313116768,0.8957096268688324,1.0,8
-[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0345710731741204,0.9654289268258797,1.0,77
-NCCc1c[nH]cn1,,0,0.4,0.0,0.4,2
-O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
-O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.11237151003233653,0.6654062677454412,0.7777777777777778,27
-O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,3
-CNc1ccc2c(c1C)ncc(n2)C,,1,0.13649656011764907,0.863503439882351,1.0,6
-Nc1ccc(cc1)c1ccccc1,,1,0.13996067570138904,0.717182181441468,0.8571428571428571,24
-BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,,1,0.0,0.8888888888888888,0.8888888888888888,8
-O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,,0,1.0,0.0,1.0,4
-O=C1C(=O)c2c3c1cccc3ccc2,,0,0.49059829059829063,0.2094017094017094,0.7,3
-O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,,0,0.381919827661145,0.04665160091028354,0.42857142857142855,25
-O=CN(c1ccc(cc1)c1ccccc1)O,,1,0.4231415051137231,0.476858494886277,0.9,4
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-ClCC[N+](CCCl)(C)[O-],,,,,0.2222222222222222,1
-C=CC(=O)OCCCCCCOC(=O)C=C,,0,0.875,0.0,0.875,6
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-BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,,1,0.24638187250223104,0.7536181274977689,1.0,14
-CCCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.9375,0.9375,10
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-CCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,13
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-CC(=O)Cl,,1,0.0,0.2857142857142857,0.2857142857142857,3
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-OC1=NS(=O)(=O)c2c1cccc2.[Na+],,,,,0.21428571428571427,1
-O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,,0,0.5667873534808019,0.4332126465191982,1.0,10
-Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,,1,0.0,0.7272727272727273,0.7272727272727273,8
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-O=NN(C(C(=O)C)OC(=O)C)C,,1,0.02139357820913108,0.47860642179086893,0.5,17
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-OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.5217391304347826,0.5217391304347826,2
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-COP(=O)(SC)SC,,,,,0.4,1
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-[O-][N+](=O)c1cnc(s1)NC(=O)NCC,,1,0.0938645217495121,0.6120178311916643,0.7058823529411765,8
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-Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,,1,0.4240117734465281,0.5759882265534719,1.0,16
-Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,,1,0.1841195850142401,0.3158804149857599,0.5,40
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-N#N=Nc1nc2c(n1C)c1ccccc1cc2,,1,0.0,0.75,0.75,3
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-c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,,1,0.0,1.0,1.0,18
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-c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,,1,0.09635065537897039,0.9036493446210295,1.0,68
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-COc1nc(C)nc(n1)N,,0,0.45454545454545453,0.0,0.45454545454545453,14
-O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,,0,0.8218006732015033,0.17819932679849657,1.0,40
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-[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,,1,0.2901852630626668,0.49242343258950727,0.782608695652174,5
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-[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.07498114036368014,0.6618609648994777,0.7368421052631579,20
-[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,,1,0.033902971787340655,0.8122508743665056,0.8461538461538461,77
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-[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],,1,0.1641113003975014,0.16922203293583193,0.3333333333333333,18
-[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,,1,0.0,0.7272727272727273,0.7272727272727273,2
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-[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,,1,0.0,0.7222222222222222,0.7222222222222222,5
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-[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,,0,0.6923076923076923,0.0,0.6923076923076923,2
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-[O-][N+](=O)[CH-]CCC,,0,0.6666666666666666,0.0,0.6666666666666666,3
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-O=NN1CCN(CC1)C,,1,0.010308372403083106,0.48969162759691687,0.5,45
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-ON1C(=O)CCC1=O,,,,,0.25,1
-Clc1cccc(c1)C(=O)Cl,,1,0.0,0.6,0.6,3
-Clc1cc(Cl)cc(c1)Cl,,0,0.6,0.0,0.6,3
-CCOC(=O)C1C(C1(C)C)C=C(C)C,,0,0.6711261681151425,0.32887383188485764,1.0,36
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-[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,,1,0.0,0.7058823529411765,0.7058823529411765,15
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-O=NN1CCCCCCCCCCCC1,,1,0.0,1.0,1.0,8
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-CCCCC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.6085062772226493,0.22482705611068404,0.8333333333333334,7
-Brc1ccccc1c1ccccc1,,1,0.32407407407407407,0.45370370370370366,0.7777777777777778,2
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-[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],,1,0.14240548770492803,0.7147373694379291,0.8571428571428571,32
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-Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8421052631578947,0.0,0.8421052631578947,8
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-CCc1cc(cc(c1N)CC)c1ccccc1,,1,0.14121801180258597,0.45878198819741406,0.6,285
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-COP(=O)(O)O,,0,0.49307030854830547,0.17359635811836116,0.6666666666666666,5
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-O=c1cn[nH]c(=O)[nH]1.NCCO,,1,0.0,0.7142857142857143,0.7142857142857143,2
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-Clc1cccc2c1cc1ccccc1c2,,1,0.0,0.8750000000000001,0.875,7
-[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,,1,0.029612196865741815,0.8037211364675915,0.8333333333333334,56
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-[O-][N+](=O)c1cccc2c1cccc2,,1,0.048317977366887234,0.9516820226331127,1.0,106
-CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,,1,0.0,0.6,0.6,2
-N#[N+]c1nc[nH]c1C(=O)N,,,,,0.29411764705882354,1
-CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,,0,0.4166666666666667,0.0,0.4166666666666667,4
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-CCC(=O)/C=C/C1C(=CCCC1(C)C)C,,0,0.16017797552836482,0.08982202447163515,0.25,3
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-O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,,,,,0.25925925925925924,1
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-O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,,1,0.0,0.85,0.85,10
-ClC1OC1CBr,,1,0.0,1.0,1.0,5
-[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,,0,0.5652173913043478,0.0,0.5652173913043478,4
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-OC(=O)C(Br)(Br)Br,,,,,0.16666666666666666,0
-CC[C@H]([C@@H](CO)C)C,,0,0.5249399552063109,0.030615600349244626,0.5555555555555556,28
-[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,,1,0.4,0.6000000000000001,1.0,2
-CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,8
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-[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,,1,0.2829811862649135,0.38368548040175315,0.6666666666666666,14
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-[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,,1,0.200675349734684,0.46599131693198254,0.6666666666666666,10
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-C=CC(=C)Cl,,,,,0.25,1
-Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,,0,0.1709648242514591,0.1290351757485409,0.3,11
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-Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.04462390834820171,0.7553760916517983,0.8,16
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-[O-][N+](=O)c1ccc2c(c1)cccn2,,1,0.1387121256348882,0.707441720518958,0.8461538461538461,6
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-CC(=O)Nc1ccccc1C,,0,0.5104324912724003,0.10495212411221506,0.6153846153846154,6
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-O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,,1,0.26227674228569203,0.42522325771430797,0.6875,5
-OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.24041242114367697,0.5595875788563232,0.8,20
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-[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,,1,0.1630773486593394,0.8369226513406607,1.0,11
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-O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,,1,0.0,0.875,0.875,9
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-CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,,0,0.967741935483871,0.0,0.967741935483871,3
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-O=C1CCCCCCCCCCCC(=O)OCCO1,,0,0.6666666666666666,0.0,0.6666666666666666,6
-[O-][N+](=O)c1cccc2c1cccc2C,,1,0.03879507074395253,0.9612049292560474,1.0,27
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-[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,,1,0.0,0.75,0.75,8
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-[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,,1,0.32515182935861353,0.5748481706413864,0.9,7
-[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],,1,0.13801261829652997,0.6953207150368034,0.8333333333333334,45
-[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,,1,0.0,0.8461538461538463,0.8461538461538461,9
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