diff options
Diffstat (limited to '10-fold-crossvalidations/tensorflow/pred_ext.csv')
| -rw-r--r-- | 10-fold-crossvalidations/tensorflow/pred_ext.csv | 8081 |
1 files changed, 0 insertions, 8081 deletions
diff --git a/10-fold-crossvalidations/tensorflow/pred_ext.csv b/10-fold-crossvalidations/tensorflow/pred_ext.csv deleted file mode 100644 index ce561b2..0000000 --- a/10-fold-crossvalidations/tensorflow/pred_ext.csv +++ /dev/null @@ -1,8081 +0,0 @@ -name,pred -CC(C(=O)NCc1ccccc1)Br,0.4898928701877594 -CCC(=O)Nc1snc2c1cc(C)cc2,0.5924276113510132 -CCOC(=O)N(CCOC(=O)C)N=O,0.5938374400138855 -[O-][N+](=O)c1cc(ccc1O)c1ccccc1,0.5560699701309204 -OC(=O)CN(CC(=O)O)CC(=O)O,0.4432794153690338 -Nc1ncnc2c1ncn2Cc1ccccc1,0.6007256507873535 -O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,0.3681044280529022 -Brc1c2ccc3c(c2cc2c1cccc2)cccc3,0.6092429161071777 -OCC[N+](C)(C)C,0.37065955996513367 -Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,0.6831573247909546 -O=C(C(=C)C)OCCCCOC(=O)C(=C)C,0.31026870012283325 -O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,0.5312442779541016 -OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],0.6810703873634338 -COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,0.4002860486507416 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-O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,0.5398591160774231 -Cc1cc(ccc1N)/N=N/c1ccccc1C,0.5694183111190796 -CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,0.654209315776825 -OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,0.5308001041412354 -OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,0.2880846858024597 -CCOCCOC(=O)C,0.46543997526168823 -ClCc1ccc(cc1)Br,0.5919800996780396 -Clc1nncc2c1cccn2,0.33398646116256714 -Nc1cccc2c1nc1ccccc1n2,0.874598503112793 -Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,0.41188016533851624 -Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],0.46714311838150024 -[O-][N+](=O)c1ccc(o1)CNCCO,0.5465866327285767 -Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,0.6206686496734619 -O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,0.6650789380073547 -NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,0.9418584108352661 -CC/C=C/C=C/C=C/C=C/C=O,0.45287203788757324 -Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,0.5943349599838257 -OC(=O)c1cccnc1,0.2222699373960495 -CC/N=N/O.[K+],0.19638606905937195 -CC(=CC1C(C1(C)C)C(=O)O)C,0.42637985944747925 -O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9593610763549805 -[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,0.9314830899238586 -COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,0.47572827339172363 -Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,0.812077522277832 -OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,0.5895202159881592 -N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,0.6548517942428589 -c1ccc2c(c1)cc1c3c2cccc3C=C1,0.9156281352043152 -OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,0.6836678385734558 -OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,0.5092955231666565 -Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,0.5788320302963257 -Nc1ccc(cc1)/N=N/c1ccc(cc1)N,0.6155806183815002 -CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,0.24796879291534424 -COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,0.4261959493160248 -CC(=O)C,0.3492752015590668 -Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,0.3537522852420807 -CC(ON(C(=O)c1ccccc1)OC(=O)C)C,0.40457478165626526 -[O-][N+](=O)CCC(=O)O,0.3281319737434387 -COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,0.5284722447395325 -CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.4701046347618103 -COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,0.5097724795341492 -C[C@H](CN(C[C@H](O)C)N=O)O,0.4710603654384613 -CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.365817129611969 -OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,0.6351882219314575 -OCc1ccc(cc1)NS(=O)(=O)N(C)C,0.45835059881210327 -COc1c2OCOc2cc2c1nc1occc1c2OC,0.5598081350326538 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.41949042677879333 -[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],0.953353762626648 -Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,0.51360023021698 -COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,0.5251997709274292 -Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,0.5054928660392761 -CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,0.6283291578292847 -Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,0.481602281332016 -COC1=C(OC)C(=O)C(=CC1=O)C,0.5055309534072876 -Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,0.6310592889785767 -Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],0.7259857654571533 -O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],0.4594084322452545 -OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,0.5110938549041748 -[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,0.526862621307373 -CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,0.20499257743358612 -CCCOC(=O)c1ccc(cc1)O,0.1992851197719574 -Cc1cscc1,0.4651612341403961 -OCC(Cc1ccccc1)CN=N#N,0.6871970891952515 -N#N=NCC(Cn1cnc2c1ncnc2SC)O,0.41128864884376526 -BrCc1ccccc1[N+](=O)[O-],0.7753344774246216 -Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],0.6293821930885315 -[O-][N+](=O)c1ccccc1Br,0.6628042459487915 -O=C1c2ccccc2CCc2c1cccc2,0.49607282876968384 -ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,0.9097463488578796 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,0.7559074759483337 -C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,0.6405803561210632 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-[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,0.7975864410400391 -Nc1nc(nc(n1)Cl)NC(C)(C)C,0.3390454351902008 -CC[C@H](OS(=O)(=O)C)C,0.29278916120529175 -CN(CCOC(c1ccccc1)c1ccccc1)C,0.32404041290283203 -CCn1c2ccc(cc2c2c1cccc2)N,0.6549338698387146 -O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,0.7724007368087769 -Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,0.5504769086837769 -Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,0.7374905347824097 -ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,0.41920867562294006 -OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,0.3737082779407501 -ClCCNCCCl,0.7199258804321289 -CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,0.28033447265625 -ONc1cc(C)ccc1C,0.5401644706726074 -CC(CNCC(C)C)C,0.13017866015434265 -COc1c2ccc(cc2nc2c1cco2)O,0.4797666072845459 -CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,0.3818168640136719 -OC(=O)CCCOc1ccc(cc1Cl)Cl,0.0880642980337143 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.3970048129558563 -C[n+]1cccc(c1)OC(=O)N(C)C.Br,0.2476305514574051 -O=CC(=C(C)C)Cl,0.3824416399002075 -c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,0.8493170738220215 -COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,0.5666991472244263 -NN(Cc1ccccc1)Cc1ccccc1,0.7159892320632935 -COc1cc(OC)[nH]c(=O)n1,0.42139309644699097 -CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,0.28640398383140564 -O=C/C=C/C=O,0.5338085889816284 -CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,0.13749811053276062 -CCCC[N+](=O)[O-],0.3636501431465149 -CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,0.27285605669021606 -c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.3608415424823761 -N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,0.2419944554567337 -[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],0.4460967183113098 -ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,0.6012470722198486 -O=C([C@]1(C)OC1)NCc1ccccc1,0.48574668169021606 -CCOC(=O)CNC(=O)C=[N+]=[N-],0.39799243211746216 -CCCCN(CC)CC,0.41653886437416077 -O=C1CCCCCO1,0.223535418510437 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-c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,0.8501043319702148 -Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,0.5576342344284058 -c1cc[n+]2c(-c3cccc[n+]3CC2)c1,0.6104961037635803 -ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,0.37256234884262085 -Cc1ccc2c(n1)cccc2,0.48152559995651245 -CCOCCOC(=O)/C=C\c1ccc(cc1)OC,0.43175792694091797 -CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,0.5663905143737793 -OC1=C(C)CCC1=O,0.4722525179386139 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.2971111536026001 -Nc1cccc(c1)C(F)(F)F,0.46542447805404663 -Clc1ccc(c(c1)N)O,0.5620360970497131 -OC(=O)CC[C@@H](C(=O)O)N.[K+].O,0.3073943853378296 -[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.7858263850212097 -Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,0.610672652721405 -COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,0.4722980856895447 -C/C=C/c1cc(OC)c(cc1OC)OC,0.484067440032959 -COc1cc(ccc1O)C[C@H]1CO1,0.4848429262638092 -Nc1ccc2c(c1)nc1c(n2)cccc1,0.8249093890190125 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