diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/1/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/1/test/predictions | 831 |
1 files changed, 831 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/1/test/predictions b/models/mutagenicity-mp2d/crossvalidation/1/test/predictions new file mode 100644 index 0000000..d710222 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/1/test/predictions @@ -0,0 +1,831 @@ +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,,0,0.16770271584040078,0.13998959185190693,0.3076923076923077,6 +[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],,1,0.02413580307986643,0.40443562549156203,0.42857142857142855,141 +CC(OC(Cl)(C)C)(Cl)C,,,,,0.0,0 +CC(=C)C1CCC2(C(C1)O2)C,,0,0.5,0.0,0.5,5 +O=C/C=C/c1ccco1,,0,0.31461733738680203,0.1469211241516595,0.46153846153846156,9 +CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.2915951972555746,0.7084048027444254,1.0,7 +Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],,0,0.5972566203086302,0.4027433796913698,1.0,4 +C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,,1,0.0,1.0,1.0,2 +N#Cc1ccc(cc1)[N+](=O)[O-],,1,0.12274303820956026,0.6954387799722581,0.8181818181818182,6 +CCNc1ccccc1,,1,0.2623698474572726,0.33763015254272744,0.6,47 +OCCN(c1ccc2c(c1)cccc2)CCO,,1,0.09778693443570124,0.31887973223096544,0.4166666666666667,221 +OC[C@@H]1CO[C@H](O1)[C@@H](I)C,,1,0.20715880803101924,0.22141262054040933,0.42857142857142855,11 +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,,1,0.31502498457044004,0.3165539627979809,0.631578947368421,12 +OC[C@H](CN(C[C@H](O)C)N=O)O,,1,0.08618947355528184,0.49714385977805153,0.5833333333333334,53 +CC[C@H](N)C,,0,0.375,0.0,0.375,15 +Nc1ccc(c(c1)Cl)Cl,,0,0.34831460674157294,0.3183520599250936,0.6666666666666666,4 +CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,,0,0.22285594034296324,0.18623496874794587,0.4090909090909091,7 +CC(CC(=O)CC(C)C)C,,0,0.18749999999999997,0.11249999999999999,0.3,3 +COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,,1,0.17362709634988488,0.8263729036501152,1.0,6 +Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,,0,0.5,0.0,0.5,6 +CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,,0,0.40703951630317425,0.21796048369682572,0.625,3 +CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,,0,1.0,0.0,1.0,6 +[O-][N+](=O)c1ccc(c(c1)N)C,,1,0.08671543180745635,0.6632845681925437,0.75,16 +OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,,,,,0.171875,0 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,,1,0.031881264817333096,0.8847854018493336,0.9166666666666666,57 +COC(=O)c1ccc(cc1)C(=O)OC,,0,0.8571428571428571,0.0,0.8571428571428571,3 +OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,,0,0.6875,0.0,0.6875,3 +OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,,0,0.41897771094924147,0.13102228905075855,0.55,74 +Nc1cc2ccccc2c2c1cccc2,,1,0.04327553548011074,0.9567244645198892,1.0,22 +CCC#N,,0,0.35690650250096195,0.0430934974990381,0.4,7 +FC(OC(C(Cl)F)(F)F)F,,,,,0.18181818181818182,0 +OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,,1,0.1085860010533963,0.3914139989466037,0.5,78 +O=C([C@]1(C)OC1)NCc1ccccc1,,1,0.2434803778711684,0.7565196221288315,1.0,31 +O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,1.0,1.0,6 +C[C@H](CBr)O,,0,0.2546916890080429,0.17387973956338565,0.42857142857142855,16 +O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,,1,0.14785465790490918,0.5396453420950909,0.6875,5 +CCOc1ccc(cc1)[N+](=O)[O-],,1,0.26673701489037405,0.5665963184429593,0.8333333333333334,4 +COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],,1,0.16889588487850885,0.3765586605760366,0.5454545454545454,67 +CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.05273103966796976,0.47358474980571436,0.5263157894736842,6 +Clc1ccccc1C(F)(F)F,,0,0.4294897189965258,0.11596482645801959,0.5454545454545454,85 +COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,,1,0.0,1.0,1.0,2 +N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,,0,0.5761129764961486,0.10388702350385148,0.68,7 +CCCCCCCCBr,,1,0.0,0.8333333333333334,0.8333333333333334,2 +CC(=O)CC(O)(C)C,,0,0.5,0.0,0.5,8 +Oc1ccc(cc1N)S(=O)(=O)O,,0,0.30919783868610495,0.19080216131389505,0.5,95 +Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,0,0.4275626194547833,0.37243738054521686,0.8,8 +CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,,0,1.0,0.0,1.0,2 +CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.13041955072402225,0.6195804492759778,0.75,7 +CC(=CCC1CCCC1=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,13 +N#CCc1ccccc1[N+](=O)[O-],,1,0.10930672056153545,0.429154817900003,0.5384615384615384,484 +C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,0,0.4796351791275699,0.3351796356872448,0.8148148148148148,6 +Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,,1,0.1202832629099164,0.43527229264563916,0.5555555555555556,78 +COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,,1,0.0,0.6216216216216217,0.6216216216216216,6 +CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,,0,0.3413728029316087,0.25862719706839127,0.6,17 +OC(=O)CCC(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,2 +Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],,1,0.0704770172892595,0.39618964937740714,0.4666666666666667,405 +ClCc1ccccn1,,0,0.35827312214816714,0.14172687785183283,0.5,23 +O=c1c2cccc3c2c2c1cccc2cc3,,1,0.174882654495901,0.6028951232818768,0.7777777777777778,5 +C/C=C/c1ccc2c(c1)OCO2,,0,0.5714285714285714,0.0,0.5714285714285714,2 +OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,,0,0.6470588235294118,0.0,0.6470588235294118,3 +[O-][N+](=O)c1ccc(c(c1)Cl)Cl,,1,0.13211142826512945,0.595161299007598,0.7272727272727273,12 +CNc1ccc(cc1)N=Nc1ccccc1,,0,0.6,0.4,1.0,3 +[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,,1,0.1293776926759215,0.7706223073240785,0.9,13 +[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.6956521739130435,0.0,0.6956521739130435,6 +COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.34709402607378304,0.03752135854160163,0.38461538461538464,52 +O=NN(CC(=O)C)COC(=O)C,,1,0.018503700336120442,0.4814962996638795,0.5,16 +ClCCCBr,,1,0.1195955369595537,0.2137377963737796,0.3333333333333333,15 +ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,,1,0.092,0.2413333333333333,0.3333333333333333,5 +CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,,0,1.0,0.0,1.0,8 +CCCC(=O)Nc1snc2c1ccc(c2)Cl,,0,0.6781176054063573,0.09966017237142058,0.7777777777777778,8 +[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,,1,0.0,0.625,0.625,5 +[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],,1,0.0,0.6818181818181817,0.6818181818181818,6 +CC(c1ccccc1)CCN=N#N,,1,0.18258614156064115,0.4007471917726923,0.5833333333333334,20 +CCCBr,,1,0.11305518169582773,0.3869448183041723,0.5,5 +OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7455305008733586,0.25446949912664135,1.0,19 +Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,,,,,0.7619047619047619,1 +COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,,1,0.16322445029823554,0.3195341703914196,0.4827586206896552,21 +C1CN1c1nc(nc(n1)N1CC1)N1CC1,,,,,0.3333333333333333,1 +[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.02741864033925147,0.8892480263274153,0.9166666666666666,64 +CCCCN(CC(c1ccc(cc1)O)O)N=O,,1,0.13962961994525463,0.3270370467214121,0.4666666666666667,64 +Cc1nc2c(s1)cccc2,,0,0.30309816772152753,0.1635684989451391,0.4666666666666667,12 +C=CC(=O)OCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,7 +Nc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.05148799345844565,0.7818453398748878,0.8333333333333334,14 +ClC([C@H]1OC1)(Cl)Cl,,1,0.0,0.375,0.375,17 +Nc1nc(N)c2c(n1)nc[nH]2,,1,0.46153846153846145,0.5384615384615384,1.0,3 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,,1,0.0765521489999541,0.2091621367143316,0.2857142857142857,19 +BrCCCCBr,,1,0.0,0.7500000000000001,0.75,2 +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,,0,0.3344306747928653,0.1055693252071347,0.44,43 +C[C@H](CCl)O,,0,0.2923952826352176,0.20760471736478242,0.5,17 +Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],,0,0.5652173913043478,0.0,0.5652173913043478,2 +CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,,0,0.6546459648871608,0.1310683208271249,0.7857142857142857,42 +C[C@H]1CCOS(=O)(=O)O1,,1,0.0,0.4444444444444445,0.4444444444444444,2 +CCN,,0,0.1948051948051948,0.09090909090909091,0.2857142857142857,3 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,,0,0.3274171615269672,0.1271282930184873,0.45454545454545453,79 +COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,,0,0.8235294117647058,0.0,0.8235294117647058,4 +c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,,1,0.09206580760191263,0.9079341923980874,1.0,52 +C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,4 +O=C1C=CC(=N#N)C=C1,,0,0.3200230226389283,0.1085484059325003,0.42857142857142855,9 +O=C1c2ccccc2-c2c1ccc1c2cccc1,,0,0.6953397194260912,0.3046602805739088,1.0,12 +O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,,0,0.888362049123042,0.11163795087695803,1.0,9 +CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,10 +CC(=O)/C=C\c1ccccc1,,0,0.5185185185185186,0.48148148148148157,1.0,3 +CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6818181818181818,0.6818181818181818,2 +O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5789473684210527,0.5789473684210527,7 +Cc1ccc2-c3c(Cc2c1)cc(cc3)C,,0,0.4730101359314842,0.16335350043215208,0.6363636363636364,4 +CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,,1,0.09433168889750475,0.6329410383752226,0.7272727272727273,9 +CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,2 +Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,,1,0.1177098463813531,0.38229015361864693,0.5,124 +Brc1ccc2c(c1)[nH]c(c2)C(=N)N,,0,0.4692329605194326,0.0641003728139007,0.5333333333333333,7 +CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],,1,0.08377375976550834,0.26622624023449165,0.35,89 +O=NN(c1ccccc1)O,,,,,0.2,0 +[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,,1,0.11564222185386286,0.5685683044619266,0.6842105263157895,37 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