diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/4/test-prediction.csv')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/4/test-prediction.csv | 832 |
1 files changed, 832 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/4/test-prediction.csv b/models/mutagenicity-mp2d/crossvalidation/4/test-prediction.csv new file mode 100644 index 0000000..0d1b61f --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/4/test-prediction.csv @@ -0,0 +1,832 @@ +Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. 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+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,,0,0.4230769230769231,0.0,0.4230769230769231,10 +O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.68,0.0,0.68,3 +CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,,1,0.0,0.8333333333333334,0.8333333333333334,2 +COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,,0,0.23076923076923078,0.0,0.23076923076923078,4 +O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,,0,0.5,0.0,0.5,4 +CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,,0,0.6,0.0,0.6,5 +CCP(=O)(OCC)OCC,,,,,0.21052631578947367,1 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,,0,0.8076923076923077,0.0,0.8076923076923077,4 +ClC(C(Cl)(Cl)Cl)(Cl)Cl,,,,,,0 +CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,,0,0.41906161390075386,0.04247684763770774,0.46153846153846156,9 +CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,,0,0.7023981130519301,0.2476018869480698,0.95,10 +Fc1cccc2c1ccc1c2cccn1,,1,0.0,0.7857142857142857,0.7857142857142857,5 +CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,,0,0.6923076923076923,0.0,0.6923076923076923,9 +OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,,1,0.0,0.625,0.625,5 +CC(=O)N(c1snc2c1cccc2)C,,0,0.5257283834586466,0.16177161654135339,0.6875,4 +OC1CCCCC1,,0,0.260567067616322,0.07276626571701131,0.3333333333333333,31 +CCCCCCCCCCCCCCCCCC(=O)N,,0,1.0,0.0,1.0,2 +NCCNc1cccc2c1cccc2,,1,0.07564692887640487,0.3410197377902618,0.4166666666666667,215 +CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,,1,0.16520839513121433,0.293124938202119,0.4583333333333333,16 +[N-]=[N+]=CC(=O)NCC(=O)N,,1,0.0,0.6153846153846154,0.6153846153846154,2 +COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.875,0.0,0.875,2 +Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,,0,0.21430864685708875,0.20674398472185856,0.42105263157894735,51 +N#Cc1c(Cl)cccc1Cl,,0,0.3201887311076087,0.07981126889239122,0.4,50 +O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,,0,0.6302646619185791,0.31091180866965623,0.9411764705882353,3 +Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,,1,0.3591515516027917,0.40555433075014946,0.7647058823529411,5 +CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2 +O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,0.75,0.0,0.75,7 +CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,,1,0.3201407211961302,0.6798592788038699,1.0,14 +O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],,0,0.5652173913043478,0.0,0.5652173913043478,2 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,,0,0.3125,0.0,0.3125,4 +CCC/N=N/O.[K+],,1,0.0,0.4444444444444444,0.4444444444444444,5 +CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,,1,0.15508180018116946,0.8449181998188305,1.0,124 +OC(=O)C(Oc1cccc2c1cccc2)C,,1,0.1741234986632099,0.2964647366309078,0.47058823529411764,127 +OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O,,,,,0.21739130434782608,1 +OC(=O)c1sccc1S(=O)(=O)N,,0,0.46666666666666673,0.0,0.4666666666666667,4 +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)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[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,,1,0.10572530234888428,0.8942746976511157,1.0,9 +CC(c1ccccc1)CCN=N#N,,1,0.20859183049265748,0.37474150284067587,0.5833333333333334,16 +CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],,1,0.08808352747799447,0.28033752515358445,0.3684210526315789,92 +C/C(=C\C=O)/Cl,,1,0.04371584699453552,0.24199843871975021,0.2857142857142857,6 +O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,,0,0.14885849504753418,0.14525915201128936,0.29411764705882354,26 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