cdk predictions fixed

author: Christoph Helma <helma@in-silico.ch> 2021-03-08 17:41:26 +0100
committer: Christoph Helma <helma@in-silico.ch> 2021-03-08 17:41:26 +0100
commit: 08e5768e9a446db8ab95152d2e9403a0e635ec63 (patch)
tree: 6f4486c6bfd84b69febcb9d3a4d9de8fee1b1a26 /models/mutagenicity-mp2d/crossvalidation/9/test/predictions
parent: a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff)
1 files changed, 820 insertions, 820 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/9/test/predictions b/models/mutagenicity-mp2d/crossvalidation/9/test/predictions
index 61c6c66..f48d181 100644
--- a/models/mutagenicity-mp2d/crossvalidation/9/test/predictions
+++ b/models/mutagenicity-mp2d/crossvalidation/9/test/predictions
@@ -1,830 +1,830 @@
-OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,,0,0.6373056994818654,0.3626943005181347,1.0,6
-N#N=Nc1nc2c(n1C)c1ccccc1cc2,,1,0.0,0.75,0.75,3
-OC(=O)c1ccc(c(c1)N)C,,1,0.2790697674418604,0.29235880398671094,0.5714285714285714,2
-[O-][N+](=O)CCC,,0,0.33369241817995277,0.2913075818200472,0.625,17
-O=C/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6,0.6,5
-C[C@@]1(CO1)[C@H]1CO1,,1,0.12588607054402598,0.31855837390041847,0.4444444444444444,10
-C[C@@H]1O[C@@H](C)CN(C1)N=O,,1,0.0,0.5555555555555556,0.5555555555555556,48
-CNC(=S)N(C)C,,,,,0.42857142857142855,1
-COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,,1,0.13796380247518006,0.23240656789519026,0.37037037037037035,17
-Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,,0,1.0,0.0,1.0,6
-O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,,1,0.0,0.6521739130434783,0.6521739130434783,2
-Cc1cc(C)c2c(c1N)nsn2,,1,0.1050672051492396,0.4663613662793318,0.5714285714285714,14
-ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.12372518112248702,0.876274818877513,1.0,26
-Fc1ccccc1C(=O)c1c(C)nn(c1N)C,,0,0.1433898543586857,0.10661014564131428,0.25,5
-O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,,,,,0.13793103448275862,0
-CN(C(=O)c1cccnc1S(=O)(=O)N)C,,0,0.625,0.0,0.625,9
-CCS(=O)CCSP(=O)(OC)OC,,1,0.2648002036141512,0.7351997963858488,1.0,5
-CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,,1,0.20084225189745167,0.25370320264800283,0.45454545454545453,15
-CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,,0,1.0,0.0,1.0,4
-CCN(N=O)CC,,1,0.0,0.625,0.625,3
-ClCC(Cl)Cl,,,,,0.2,0
-O/N=C/c1ccccn1,,0,0.24449559534607032,0.17217107132059634,0.4166666666666667,19
-O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],,1,0.05530206707687859,0.9446979329231213,1.0,38
-[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],,1,0.02126824088258672,0.9787317591174132,1.0,92
+Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.04386863351324447,0.7253621357175247,0.7692307692307693,16
+c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,,1,0.2049824543584166,0.29501754564158333,0.5,83
+C[C@]1(N)CC[C@H](CC1)C(N)(C)C,,,,,0.2857142857142857,1
+CCCCSCCC(C(=O)O)N,,0,1.0,0.0,1.0,2
+Nc1ccc(c(c1Cl)Cl)Cl,,0,0.27707613463814484,0.2229238653618551,0.5,74
+Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,,1,0.0,0.6153846153846154,0.6153846153846154,4
+C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,,0,0.2554112554112554,0.0303030303030303,0.2857142857142857,9
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,,0,0.8076923076923077,0.0,0.8076923076923077,2
+ClNc1ccc2-c3c(Cc2c1)cccc3,,1,0.19812878370941114,0.4172558316752043,0.6153846153846154,3
+C[n+]1cccc(c1)C(=O)O,,0,0.4444444444444444,0.0,0.4444444444444444,23
+Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,,1,0.2824404964365751,0.38422617023009153,0.6666666666666666,16
+CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,,0,0.5714285714285714,0.0,0.5714285714285714,15
+O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,,1,0.2595997836668469,0.6292891052220418,0.8888888888888888,4
+[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,,0,0.6923076923076923,0.0,0.6923076923076923,3
+CCCCCC[C@@H]1OC1,,0,0.8115942028985507,0.18840579710144928,1.0,11
+c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,,1,0.0,1.0,1.0,17
+Oc1c2ccccc2nc2c1cco2,,1,0.20793950850661624,0.47956049149338364,0.6875,3
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+CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,,0,0.5714285714285714,0.0,0.5714285714285714,2
+COc1c(N)cc(c(c1C)N)C,,1,0.0843031284845657,0.3442683000868629,0.42857142857142855,42
+CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,,0,0.45454545454545453,0.0,0.45454545454545453,6
+O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,,0,0.12111311401532221,0.11698212407991589,0.23809523809523808,4
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,,1,0.028519762838944997,0.8881469038277217,0.9166666666666666,106
+O=Cc1ccc2-c1cocc2COC(=O)C,,1,0.03590818471875362,0.29742514861457975,0.3333333333333333,16
+c1ccc2c(c1)[nH]cc2,,1,0.1802700725071509,0.4863965941595157,0.6666666666666666,18
+[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,,1,0.0,0.75,0.75,8
+Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,,1,0.0,1.0,1.0,14
+NC(=O)[C@H]1CO1,,1,0.19656897784131522,0.8034310221586847,1.0,10
+O=C1NS(=O)(=O)Cc2c1cccc2,,0,0.2966171146154442,0.036716218717889076,0.3333333333333333,11
+Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,,,,,1.0,1
+Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,,1,0.0,0.75,0.75,5
+Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,,1,0.22654905335628228,0.41630808950086057,0.6428571428571429,3
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,,1,0.0,0.631578947368421,0.631578947368421,2
+CNC(=O)ON(C(=O)NC)C(=O)C,,0,0.3605495755666404,0.254835039817975,0.6153846153846154,5
+BrCC(c1ccccc1)Br,,0,0.6538461538461539,0.34615384615384615,1.0,7
+CC(=O)OCc1ccc2c(c1)OCO2,,0,0.27151238591916554,0.2669491525423729,0.5384615384615384,2
+OC(=O)O.[Na+],,0,0.6666666666666666,0.0,0.6666666666666666,3
+Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,,0,0.7272727272727273,0.0,0.7272727272727273,5
+Cc1ccc(cc1)c1nc2c(o1)cccc2,,0,0.7692307692307693,0.0,0.7692307692307693,4
+CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,,0,0.6504576131673611,0.07176460905486107,0.7222222222222222,16
+ClCc1ccccc1,,0,0.35039952923276335,0.3162671374339033,0.6666666666666666,72
+OCc1occ(c(=O)c1)O,,1,0.1652892561983471,0.19185360094451,0.35714285714285715,2
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+O=C1NCCN1c1ncc(s1)[N+](=O)[O-],,1,0.06511656676429722,0.5459945443468139,0.6111111111111112,7
+CC(=O)CC(O)(C)C,,0,0.5,0.0,0.5,9
+NC(=O)CCCCC(=O)N,,0,0.625,0.0,0.625,2
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+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,,1,0.09562117541784355,0.7991156666874195,0.8947368421052632,29
+c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,,1,0.0,1.0,1.0,8
+N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3
+O1CCC2(CC1)CO2,,0,0.2629088349467199,0.1815356094977245,0.4444444444444444,9
+Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],,1,0.11624200181628128,0.38375799818371875,0.5,15
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+NNC(=O)N,,1,0.14325068870523416,0.19008264462809915,0.3333333333333333,5
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+CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,11
+OC(=O)C(Cl)(Cl)C,,,,,0.14285714285714285,0
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+BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.0582010582010582,0.8417989417989417,0.9,13
+CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,,0,1.0,0.0,1.0,2
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+ClCCN(P(=O)(OCCC(=O)O)N)CCCl,,1,0.0,1.0,1.0,9
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+Nc1ncn[nH]1,,0,1.0,0.0,1.0,3
+OCC#CCO,,,,,0.16666666666666666,0
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+OC(=O)O.N,,0,1.0,0.0,1.0,2
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,,0,0.75,0.0,0.75,3
+NCCc1cc(O)c(cc1O)O,,0,0.3581254585473221,0.14187454145267792,0.5,14
+O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.0,0.6666666666666666,0.6666666666666666,10
+CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,,1,0.31981076768361555,0.49268923231638445,0.8125,37
+[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,,1,0.0,0.42857142857142855,0.42857142857142855,4
+Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,,1,0.09533326976190207,0.33323815880952645,0.42857142857142855,180
+N#CC1=C(SCCS1)C#N,,,,,0.14285714285714285,0
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-[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,,1,0.01897139847710751,0.9810286015228926,1.0,111
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-[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],,0,0.2897086238923739,0.1547358205520705,0.4444444444444444,7
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-[O-][n+]1cccc2c1c(O)ccc2,,1,0.1936818029487008,0.34477973551283764,0.5384615384615384,79
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-[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,,0,0.6521739130434783,0.3478260869565218,1.0,2
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-[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,,0,0.49208633093525184,0.10791366906474821,0.6,5
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-[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],,0,0.29878048780487815,0.28455284552845533,0.5833333333333334,2
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-[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,12
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 CC(F)(F)F,,,,,0.16666666666666666,0
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-O=NN(C(=O)O/N=C(\SC)/C)C,,1,0.11301860482885086,0.32448139517114916,0.4375,6
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-OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O,,0,0.8141944999906036,0.18580550000939644,1.0,15
-[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,0,0.528,0.1778823529411765,0.7058823529411765,5
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-Nc1cc2nc3ccccc3nc2cc1N,,1,0.0,0.6666666666666666,0.6666666666666666,5
-ClC(=O)c1ccc(cc1)C(=O)Cl,,1,0.1961883408071749,0.6371449925261584,0.8333333333333334,4
-CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,,1,0.0,0.5714285714285714,0.5714285714285714,2
-Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.8509120883678492,0.14908791163215085,1.0,16
-BrCc1c2ccccc2cc2c1cccc2,,1,0.0,0.8888888888888888,0.8888888888888888,7
-BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,,1,0.23101753550426982,0.7689824644957303,1.0,15
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-[O-][N+](=O)c1ccc2c3c1cccc3C=C2,,1,0.04500160720025715,0.6216650594664095,0.6666666666666666,16
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-CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,0,0.478125,0.371875,0.85,4
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-NC(=S)N,,0,0.4,0.0,0.4,2
-C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,,,,,0.65,1
-c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,,1,0.07778856855397455,0.9222114314460254,1.0,25
-[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,,1,0.14748383671891127,0.5583985162222652,0.7058823529411765,10
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-C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,,0,1.0,0.0,1.0,2
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-O=Cc1ccc(cc1Cl)Cl,,0,0.7,0.0,0.7,2
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-[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,,0,0.5714285714285714,0.0,0.5714285714285714,2
-[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,,0,0.2962962962962963,0.0,0.2962962962962963,4
-CCN(C(=O)N(C)C)N=O,,1,0.0,0.5454545454545454,0.5454545454545454,21
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-COC(=O)CCCC(=O)OC,,0,0.7142857142857143,0.0,0.7142857142857143,2
-[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.01456904826194329,0.8315847978919029,0.8461538461538461,57
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-OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.10145751090068131,0.7703373608941905,0.8717948717948718,9
-C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.22353708256815652,0.20503434600327203,0.42857142857142855,10
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-ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,,0,0.6223799181040315,0.15034735462324117,0.7727272727272727,16
-CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,,1,0.0,1.0,1.0,3
-[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.20526315789473687,0.4447368421052632,0.65,3
-Cc1cccc2c1c1ccc3c(c1cc2)cccc3,,1,0.17260150655573098,0.7162873823331579,0.8888888888888888,35
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-c1ccc2c(-c3ccccc3C3C2N3)c1,,1,0.0,1.0,1.0,18
-OCCN(CCO)CCO,,0,0.485981308411215,0.31401869158878515,0.8,3
-Cc1cnc2c(c1)cccc2,,1,0.1654474571275868,0.3800070883269586,0.5454545454545454,271
-O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],,0,0.5416666666666666,0.0,0.5416666666666666,2
-Nc1ncnc2c1ncn2Cc1ccccc1,,1,0.0,0.6842105263157895,0.6842105263157895,5
-CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,,0,1.0,0.0,1.0,6
-ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.1639886413796617,0.8360113586203384,1.0,218
-c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,,1,0.10948280777784114,0.5059018076067743,0.6153846153846154,6
-Cc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.10757520409810302,0.6924247959018971,0.8,34
-Nc1ccccc1SCCSc1ccccc1N,,1,0.1457577716847074,0.4542422283152925,0.6,77
-COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.2530002774125849,0.4528820755285916,0.7058823529411765,6
-C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,,1,0.21322781427390244,0.2867721857260976,0.5,12
-[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.01794219488980491,0.8987244717768619,0.9166666666666666,84
-BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,,1,0.0,1.0,1.0,2
-C=C[C@H]1CCC=CC1,,0,0.2857142857142857,0.0,0.2857142857142857,2
-CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,,1,0.16619332103273546,0.3004733456339313,0.4666666666666667,170
-C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,,0,0.8508255127372281,0.14917448726277202,1.0,19
-OC(=O)c1occc(=O)c1O,,1,0.1652892561983471,0.19185360094451,0.35714285714285715,2
-ON(c1ccc(cc1)Cl)C(=O)C,,1,0.3840207207326259,0.3852100484981434,0.7692307692307693,8
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,,0,0.36467375446447964,0.13532624553552036,0.5,100
-CCC12OC2O1,,,,,0.16666666666666666,0
-COc1cc(ccc1N)[N+](=O)[O-],,1,0.09086372162659828,0.6783670476041709,0.7692307692307693,8
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-C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,,1,0.058044664853847634,0.37945533514615243,0.4375,28
-ONC(=O)Cc1cn(cn1)N=O,,,,,0.21428571428571427,1
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-COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,,0,0.4722222222222222,0.0,0.4722222222222222,7
-OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,,1,0.12772448819375418,0.34595972233256156,0.47368421052631576,23
-C1CC23C(C1)(O3)C=CC=C2,,,,,0.4444444444444444,1
-Fc1ccc(c(c1)F)N,,1,0.09784628690447193,0.45770926865108363,0.5555555555555556,14
-O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,,0,0.7420065782566564,0.06568572943565132,0.8076923076923077,44
-CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,,0,0.4166666666666667,0.0,0.4166666666666667,5
-ClC[C@](CBr)(Br)C,,0,0.8094558793560219,0.190544120643978,1.0,6
-[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],,1,0.011354386605089936,0.9886456133949101,1.0,89
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-COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,,1,0.16289948847986707,0.5678697422893637,0.7307692307692307,4
-CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,,1,0.0,0.9375,0.9375,6
-CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,,0,0.3621356719112716,0.304530994755395,0.6666666666666666,7
-CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,,1,0.009075523468475866,0.297046925511116,0.30612244897959184,30
-NC=O,,,,,0.16666666666666666,0
-OC(=O)c1cc(Cl)cc(c1)Cl,,0,0.6,0.0,0.6,2
-O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9545454545454546,0.9545454545454546,7
-Nc1ccc(cc1)c1ccccc1C,,1,0.14996857717445952,0.5500314228255404,0.7,25
-ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,,1,0.10767167189491599,0.3208997566765126,0.42857142857142855,20
-O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,,1,0.0,0.7894736842105263,0.7894736842105263,6
-O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,,1,0.0,0.888888888888889,0.8888888888888888,15
-OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,,0,1.0,0.0,1.0,3
-O=C1C=CC(=O)C(=C1)C(C)(C)C,,0,0.45854644111085313,0.08690810434369221,0.5454545454545454,16
-Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,,0,0.2295184095247924,0.1341179541115712,0.36363636363636365,9
-CSC(=O)c1cccc2c1snn2,,0,0.25,0.25,0.5,3
-Nc1c2cc(C)ccc2nc2c1cc(C)cc2,,1,0.22713044480972397,0.6062028885236095,0.8333333333333334,144
-Cc1cc2n(C)c(nc2c2c1nccn2)N,,1,0.0,0.7857142857142857,0.7857142857142857,9
-c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,,1,0.0,0.7777777777777778,0.7777777777777778,15
-[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,,1,0.0,1.0,1.0,5
-OC1CCN(CC1)N=O,,1,0.015983689770313798,0.6506829768963528,0.6666666666666666,58
-CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,,1,0.20728160894710604,0.542718391052894,0.75,11
-CCc1c(Br)c(Br)c(c(c1Br)Br)Br,,0,0.375,0.0,0.375,6
-O=Cc1ccc(c(c1)Cl)Cl,,0,0.7,0.0,0.7,3
-CC1(CO1)C(=O)N,,1,0.141287745270826,0.2753789213958407,0.4166666666666667,7
-ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.11708640601085295,0.7829135939891471,0.9,15
-[O-][N+](=O)c1cc2ccccc2c2c1cccc2,,1,0.02578005338197642,0.9742199466180235,1.0,81
-Cc1ccc2-c3c([C@H](c2c1)C)cccc3,,1,0.10941465411379452,0.7905853458862054,0.9,10
-CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.9615384615384616,0.0,0.9615384615384616,2
-CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO,,0,1.0,0.0,1.0,9
-Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,,1,0.0,0.7407407407407407,0.7407407407407407,2
-CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,,0,0.5892582045680878,0.19645608114619795,0.7857142857142857,48
-OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,,0,1.0,0.0,1.0,4
-Nc1ccccc1O,,1,0.22482132241118602,0.44184534425548055,0.6666666666666666,243
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,2
-CS(=O)(=O)O,,0,0.25,0.0,0.25,2
-OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,,0,1.0,0.0,1.0,8
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-OCCOCCOCCO,,0,1.0,0.0,1.0,4
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 CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,,0,1.0,0.0,1.0,2
-C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,,0,0.5813953488372093,0.41860465116279066,1.0,2
-Clc1cc(Cl)c(cc1Cl)Cl,,0,0.75,0.0,0.75,3
-COc1nncc2c1cccn2,,1,0.1514264180962185,0.34857358190378146,0.5,58
-c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,,1,0.27499179520840167,0.42500820479159834,0.7,3
-O1CCOCC1,,0,0.8,0.2,1.0,5
-OC(=O)CCc1ccccc1,,0,0.25214633716489965,0.12285366283510032,0.375,56
-Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,,0,0.2962109088482904,0.15833454569716415,0.45454545454545453,37
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+CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C,,0,0.759124145794959,0.24087585420504112,1.0,6
+ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl,,0,0.33197305980015956,0.06802694019984046,0.4,37
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+[O-][N+](=O)c1ccc(c(c1)O)N,,1,0.12306029726253626,0.6269397027374638,0.75,11
+c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,,1,0.11919781909426035,0.614135514239073,0.7333333333333333,313
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+O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,,0,0.7458054949885262,0.21252783834480715,0.9583333333333334,6
+OCc1ccc(cc1)NNC(=O)C,,0,0.3801691495617671,0.20316418377156625,0.5833333333333334,22
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+O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,,1,0.3231617496527485,0.5768382503472513,0.9,14
+OCCN(CCO)CCO,,0,0.485981308411215,0.31401869158878515,0.8,3
+OOC(C)(C)C,,0,0.2181818181818182,0.1818181818181818,0.4,2
+CCCCBr,,0,0.4844961240310078,0.3488372093023256,0.8333333333333334,2
+CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,,0,0.40703951630317425,0.21796048369682572,0.625,3
+OCc1ccc(cc1)C#N,,0,0.34356077905506677,0.1564392209449333,0.5,44
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+OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,,1,0.11676194439232669,0.6332380556076733,0.75,177
+CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,,1,0.2024432510337491,0.20664765805715998,0.4090909090909091,11
+O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.032888341632582474,0.6671116583674176,0.7,22
+Nc1ccccc1O,,1,0.2290299228099052,0.43763674385676143,0.6666666666666666,233
+N=C(NC(=N)N)NCCc1ccccc1,,0,0.761952323878013,0.23804767612198693,1.0,13
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+ONc1cc(C)cc(c1)C,,1,0.0,0.6,0.6,2
+CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,,0,0.2896770025212069,0.11773040488620043,0.4074074074074074,15
+CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,,1,0.1857142857142857,0.6142857142857143,0.8,4
+CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,,1,0.24966137508804245,0.47761135218468476,0.7272727272727273,5
+c1ccc2c(-c3ccccc3C3C2N3)c1,,1,0.0,1.0,1.0,18
+CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,,0,0.4518566058178192,0.23235392049797027,0.6842105263157895,6
+CCO[P@@](=O)(N(C)C)C#N,,,,,1.0,1
+OC[C@H]1CO1,,1,0.0,0.7142857142857143,0.7142857142857143,4
+CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,,0,0.7315975721215815,0.2684024278784186,1.0,10
+[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.07226001562343343,0.6777399843765667,0.75,11
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,,1,0.0,0.7692307692307693,0.7692307692307693,9
+CNCCN(c1ccccn1)Cc1ccc(cc1)OC,,0,0.7142857142857143,0.0,0.7142857142857143,5
+Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,,1,0.4489770759806209,0.513985886982342,0.9629629629629629,109
+OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,,1,0.0,0.6111111111111112,0.6111111111111112,2
+Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,,0,0.75,0.0,0.75,2
+O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,,0,0.8085131610149396,0.1914868389850605,1.0,7
+CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,,1,0.2108108108108108,0.4558558558558558,0.6666666666666666,5
+OC(=O)C[C@H](C(=O)O)O,,0,0.409505768147951,0.01906566042347765,0.42857142857142855,18
+CC(=C)C(Cl)C,,0,0.2857142857142857,0.0,0.2857142857142857,2
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+O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,,1,0.13458401305057097,0.615415986949429,0.75,5
+ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,,1,0.16211460412665676,0.5301930881810355,0.6923076923076923,5
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+c1ccc2c(c1)nccc2,,1,0.14706143623636428,0.6307163415414134,0.7777777777777778,21
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+CC(C[C@@H]1NC(=O)CNC1=O)C,,0,1.0,0.0,1.0,13
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+Oc1cccc2c1nccc2,,0,0.5239552430563666,0.2452755261744026,0.7692307692307693,4
+CNP(=O)(N(C)C)N(C)C,,,,,0.42857142857142855,1
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+COP1(=S)OCc2c(O1)cccc2,,1,0.10692919022641582,0.24601198624417248,0.35294117647058826,9
+[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,,1,0.08808760696766584,0.7690552501751914,0.8571428571428571,19
+OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,,0,1.0,0.0,1.0,3
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+COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,,,,,0.23333333333333334,1
+CN(CCN(C)C)C,,0,0.211340206185567,0.12199312714776633,0.3333333333333333,11
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+[O-]P(=O)([O-])[O-].[Fe+3],,,,,0.2,0
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+CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,,0,0.8,0.0,0.8,10
+BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,0.7619047619047619,0.7619047619047619,2
+O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,,1,0.0,0.6,0.6,4
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+OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,,1,0.0807249397874156,0.7748306157681399,0.8555555555555555,10
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+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,,0,0.5334241291160814,0.09157587088391851,0.625,54
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+O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,,0,0.5237509972577079,0.15482043131372084,0.6785714285714286,10
+NC(=S)Nc1cccc2c1cccc2,,1,0.16931137551845957,0.3761431699360859,0.5454545454545454,82
+OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.5882352941176471,0.5882352941176471,3
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 C[C@@H]1CC[C@H](C(=O)C1)C(C)C,,0,0.3,0.0,0.3,8
-N#N=NCc1ccccc1,,1,0.06870192988250838,0.3312980701174917,0.4,13
-Nc1ccccc1c1ccccc1,,1,0.11996874763717014,0.8800312523628299,1.0,22
-CON(C(=O)Nc1ccc(cc1)Br)C,,1,0.2737642585551331,0.28873574144486697,0.5625,2
-ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,,1,0.0,0.5625,0.5625,12
-O=C/C(=C/c1ccccc1)/C,,0,0.540913810514937,0.459086189485063,1.0,23
-OC(=O)CC[C@@H](C(=O)O)N.[K+].O,,0,0.8888888888888888,0.0,0.8888888888888888,4
-O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,,1,0.0,0.7391304347826086,0.7391304347826086,4
-ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.0,0.5833333333333334,0.5833333333333334,7
-O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,,1,0.0,0.6,0.6,2
-NC(=O)OC1CO1,,1,0.20408163265306123,0.7959183673469388,1.0,3
-CNNCc1ccc(cc1)C(=O)NC(C)C,,0,0.9285714285714286,0.0,0.9285714285714286,5
-Cc1ccc(c(c1)N)N,,1,0.2636794485135717,0.3726841878500646,0.6363636363636364,5
-C/C=C/c1cc(OC)c(cc1OC)OC,,0,0.5617977528089887,0.43820224719101125,1.0,3
-CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.6111111111111112,0.6111111111111112,5
-Sc1ccc(cc1)[N+](=O)[O-],,1,0.14927803712951906,0.47572196287048096,0.625,4
-NC(C(=O)O)CSC(C(Cl)Cl)(F)F,,0,0.2766660766618662,0.2617954617996723,0.5384615384615384,25
-[O-][N+](=O)c1cc2c(cc1)ncn2C,,1,0.0,0.6428571428571429,0.6428571428571429,4
-CCOP(=S)(OP(=S)(OCC)OCC)OCC,,0,0.33016421780466726,0.11428022663977717,0.4444444444444444,8
-O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,,0,0.3384845625793019,0.30437258027784103,0.6428571428571429,4
-C=COC(=O)C=C,,0,0.25403337268565174,0.04596662731434824,0.3,25
-O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.08629690026151184,0.9137030997384881,1.0,20
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+N#CC(=C(C#N)C#N)C#N,,,,,0.2,0
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-O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,,1,0.46549441806499586,0.5345055819350042,1.0,14
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author	Christoph Helma <helma@in-silico.ch>	2021-03-08 17:41:26 +0100
committer	Christoph Helma <helma@in-silico.ch>	2021-03-08 17:41:26 +0100
commit	08e5768e9a446db8ab95152d2e9403a0e635ec63 (patch)
tree	6f4486c6bfd84b69febcb9d3a4d9de8fee1b1a26 /models/mutagenicity-mp2d/crossvalidation/9/test/predictions
parent	a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff)