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-rw-r--r--models/mutagenicity-cdk/crossvalidation/4/test-prediction.csv809
1 files changed, 809 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/4/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/4/test-prediction.csv
new file mode 100644
index 0000000..bb1c227
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+++ b/models/mutagenicity-cdk/crossvalidation/4/test-prediction.csv
@@ -0,0 +1,809 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
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+COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,,1,0.3927051015480584,0.6072948984519415,1.0,5
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+CCN(c1ccc(cc1)N=O)CC,,1,0.31350512366859173,0.619476270711852,0.9329813943804438,6
+O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.14349019493951065,0.6871049295649204,0.830595124504431,82
+CCOC(=O)C(CS)N,,0,0.48910947089069917,0.32316358361733866,0.8122730545080379,35
+CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,,1,0.2740980143270714,0.5750439107071502,0.8491419250342217,30
+O=C1NC(=O)C(=C(Cl)Cl)C1,,1,0.0,0.9600830240532817,0.9600830240532817,12
+OC1COC(=C(C1=O)O)C,,1,0.4872455434454154,0.5127544565545847,1.0,18
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,,0,0.9584839512268103,0.0,0.9584839512268104,3
+O=NN(CC(=O)C)C[C@H](O)C,,0,0.4617527652381366,0.33872798882172245,0.800480754059859,17
+Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,,1,0.16269268269801618,0.8190593614026401,0.9817520441006563,6
+O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,,0,0.9690239416229495,0.0,0.9690239416229495,2
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,,0,0.8632631000508806,0.0,0.8632631000508806,9
+Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,,1,0.04917967176903969,0.9508203282309604,1.0,20
+N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,,0,0.8159423017549814,0.0,0.8159423017549814,5
+C/N=N/O.[K+],,1,0.0,0.9999999999999999,0.9999999999999999,3
+O=C1NCNC(=O)N1,,0,0.4998007189230574,0.32475593569467237,0.8245566546177298,10
+CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,,,,,1.0,1
+NNc1nncc2c1nccc2,,1,0.0,0.9846942803433034,0.9846942803433034,3
+CCCCCCCCCCOC(=O)C(=C)C,,0,0.9562817772156319,0.0,0.9562817772156319,2
+N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.04224883685466723,0.9508151028887868,0.9930639397434541,23
+SC(=N/C=C/N=C(S)S)S,,,,,,0
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,,0,0.8239683231198196,0.1625198792027383,0.986488202322558,6
+ClCC[N+](C)(C)C.[Cl-],,0,0.5207087984960383,0.4792912015039618,1.0000000000000002,2
+COC(=O)c1ccc(cc1)C,,0,0.6483007750769904,0.1540519359193764,0.8023527109963667,5
+Cc1ccc(cc1)Br,,0,0.9433498660368197,0.0,0.9433498660368196,2
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,,,,,0.776616849338768,1
+OC(=O)CI,,0,0.4883672081094262,0.4634307610330872,0.9517979691425134,2
+CCCCC=O,,0,0.5998962403552466,0.36534546908613813,0.9652417094413848,8
+OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,,,,,,0
+O(C[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.0,1.0,1.0,2
+COC(=O)c1ccccc1CS(=O)(=O)N,,,,,,0
+Nc1scc(n1)c1cccnc1,,1,0.0,0.9076011094753227,0.9076011094753227,4
+CC(CN(C(=N)N[N+](=O)[O-])N=O)C,,1,0.0,0.9354240518797823,0.9354240518797823,2
+O=C1C=CC(=O)C(=C1)C(C)(C)C,,0,0.7588097132182405,0.0,0.7588097132182405,2
+Fc1ccc2c(c1)cccn2,,0,0.7133344515149045,0.2428640479998125,0.9561984995147169,4
+CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,,0,0.5149921094931839,0.4850078905068162,1.0,20
+O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,,1,0.3939915500619657,0.5157046131103186,0.9096961631722842,7
+C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,,1,0.2311839889088042,0.6939176756686312,0.9251016645774355,4
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,,,,,0.8101582260951403,1
+Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,,0,0.7835010511312641,0.0,0.7835010511312641,2
+Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.21013339951540885,0.7715787479680367,0.9817121474834455,9
+CN(/N=N/c1ccc(cc1)Cl)C,,1,0.0,1.0000000000000002,1.0000000000000002,3
+COc1ccc(cc1)OC,,1,0.39567904835757545,0.4228030978628575,0.818482146220433,4
+[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.09115866816865219,0.8061364458747264,0.8972951140433787,180
+C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,,1,0.0,1.0,1.0,3
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,,1,0.1503553441081665,0.755917725693328,0.9062730698014946,71
+CC(C(=O)N)Br,,0,0.5152024764049354,0.4847975235950644,0.9999999999999999,102
+COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,,0,0.8017805425055808,0.0,0.8017805425055807,7
+Nc1ccc(cc1Cl)C(F)(F)F,,0,0.5436849480679591,0.3140010520941448,0.857686000162104,8
+CC(=O)OC[C@@H](CO)O,,0,0.4844003947300081,0.4090364192207731,0.8934368139507812,68
+CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,,,,,,0
+O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,,,,,0.7283793933996549,1
+O=C1NC(=O)c2c1cccc2,,0,0.8262494404709697,0.0,0.8262494404709697,5
+CC(C(C)(C)C)OP(=O)(F)C,,0,0.9250319708002975,0.0,0.9250319708002975,2
+C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,,0,1.0,0.0,1.0,12
+c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,,1,0.10690405341818666,0.7933389861924164,0.9002430396106031,125
+C1CCC2C(C1)c1ccccc1CC2,,0,0.5328729662824921,0.3757921799322814,0.9086651462147736,8
+Nc1cnn(c(=O)c1Cl)c1ccccc1,,,,,0.718628481856337,1
+Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.9210086420867418,0.9210086420867418,2
+C/C(=C/COC(=O)C)/CCC=C(C)C,,0,0.8201384118493207,0.0,0.8201384118493207,12
+Nc1ccc2c(n1)no[n+]2[O-],,1,0.12213653534706014,0.7029349156300994,0.8250714509771594,27
+CCc1ccnc2c1cccc2,,0,0.49275410751988286,0.47375343541198117,0.9665075429318641,25
+Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,,,,,0.7085395368654593,1
+CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,,0,1.0,0.0,1.0,2
+c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,,1,0.0,0.9478507798704645,0.9478507798704646,10
+O/N=C/1\C=C/C(=N/O)/C=C1,,1,0.40639462813719246,0.43109134110775066,0.8374859692449431,6
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,,,,,0.7906503685498816,1
+COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,,1,0.24571444068342083,0.7162261856113482,0.961940626294769,4
+O=NN1CCSC1C(C(C(C(O)C)O)O)O,,0,0.47626581932324946,0.4745045796659272,0.9507703989891766,2
+O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,,1,0.13095466557420155,0.7628598909185972,0.8938145564927987,208
+Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,,1,0.167352976129299,0.7960462415414357,0.9633992176707346,17
+ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,,1,0.0,1.0,1.0,6
+ClC(c1ccccc1)Cl,,0,0.5164156232272844,0.3685441425381305,0.8849597657654148,30
+CCCCN(CCCO)N=O,,1,0.4036637713019718,0.5207403948999192,0.9244041662018909,53
+NCCCN1CCN(CC1)CCCN,,0,0.4961754038206795,0.2615985555386253,0.7577739593593048,9
+OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.06391060782919054,0.924933245348948,0.9888438531781386,32
+[O-][N+](=O)c1ccc(cc1)COc1ccccc1,,1,0.13513928645564588,0.7263827322301961,0.861522018685842,13
+Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,,1,0.0,0.8913765694421215,0.8913765694421215,13
+Fc1ccc(c(c1)[N+](=O)[O-])F,,1,0.19562260538243878,0.60057073281661,0.7961933381990488,16
+CCOC(=O)CNC(=O)C=[N+]=[N-],,1,0.19216418809778466,0.5798332111412676,0.7719973992390523,8
+CCCCCCCC(=O)Nc1snc2c1cccc2,,0,0.7906178963515561,0.0,0.790617896351556,7
+N#N=NCC(C(C(C(C=O)O)O)O)O,,1,0.0,0.924980452238052,0.924980452238052,2
+CC(=C)C(=O)O,,0,0.5688871669305939,0.3293163920370401,0.898203558967634,119
+CC(=CC1C(C1(C)C)C(=O)O)C,,0,1.0000000000000002,0.0,1.0000000000000002,2
+O=C/C(=C/c1ccccc1)/C,,1,0.3781884071162044,0.621811592883796,1.0000000000000002,11
+OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.307825795307241,0.6893772544780935,0.9972030497853345,10
+[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],,0,1.0000000000000002,0.0,1.0000000000000002,5
+Cc1ccc2c(c1)cccc2,,0,0.4619260067770079,0.4584808735969092,0.920406880373917,40
+CSCCC=O,,1,0.44951317774135435,0.4529113155568641,0.9024244932982184,115
+C/C=C/C=C/C=O,,1,0.0,1.0,1.0,2
+ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,,0,0.9665237972299382,0.0,0.9665237972299381,4
+C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,,1,0.0,1.0,1.0,3
+OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,,,,,0.7885893671824228,1
+C1COC1=O,,0,0.4632115187702463,0.4081537808307455,0.8713652996009918,55
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,,1,0.04495018592415157,0.8860034236684174,0.930953609592569,21
+Oc1cccc2c1cccc2,,1,0.0,0.9092877681532183,0.9092877681532183,3
+CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,,1,0.43106844512044523,0.4345657098179857,0.865634154938431,2
+O=C(Nc1c(C)cccc1C)CN1CCCC1=O,,,,,,0
+BrC/C=C\CBr,,1,0.09297948027748054,0.8539973681051044,0.9469768483825849,22
+OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,,0,0.5479420168756156,0.45205798312438444,1.0,9
+c1cc2ccc3c4c2c(n1)ccc4ccc3,,1,0.0,0.9733819803640703,0.9733819803640703,2
+Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.90293986751086,0.9029398675108601,6
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,,1,0.11622710194439854,0.8795387763182357,0.9957658782626343,9
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,,1,0.06983825859304993,0.9301617414069501,1.0,14
+ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.20443423280410378,0.6573965637211912,0.8618307965252949,16
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,,0,0.5105144849857225,0.39838382377062664,0.9088983087563491,2
+OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,,0,1.0000000000000002,0.0,1.0000000000000002,4
+COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,,0,0.7361328491628615,0.0,0.7361328491628615,2
+C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,,,,,,0
+BrC(C(Br)(Br)Br)Br,,,,,0.8098236607309611,1
+O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],,0,0.7761169061294076,0.0,0.7761169061294076,5
+Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,,0,0.9080151478710858,0.09198485212891401,0.9999999999999999,10
+C=CCOC[C@H]1CO1,,1,0.3776152793854836,0.4820174194038739,0.8596326987893574,40
+CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,,1,0.2586308665120334,0.725840311748715,0.9844711782607483,12
+NC(=S)c1c(Cl)cccc1Cl,,0,0.7644184941153703,0.132255941884908,0.8966744360002783,13
+COc1ccc2c(c1)C1CCCCC1C=C2,,1,0.1949503711235865,0.6139417448751775,0.808892115998764,4
+OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,,1,0.17653957123348496,0.8234604287665153,1.0000000000000002,23