From a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Fri, 12 Feb 2021 19:54:07 +0100 Subject: model.rb refactored, mp2d models updated --- .../crossvalidation/3/test/smiles | 831 +++++++++++++++++++++ 1 file changed, 831 insertions(+) create mode 100644 models/mutagenicity-mp2d/crossvalidation/3/test/smiles (limited to 'models/mutagenicity-mp2d/crossvalidation/3/test/smiles') diff --git a/models/mutagenicity-mp2d/crossvalidation/3/test/smiles b/models/mutagenicity-mp2d/crossvalidation/3/test/smiles new file mode 100644 index 0000000..84b8d96 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/3/test/smiles @@ -0,0 +1,831 @@ +Nc1ccc(cc1)C(=O)N +O=CN(c1cccc(c1)Cl)O +Cc1cc(nc(n1)N)C1CC1 +Brc1cccc(c1)[N+](=O)[O-] +OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N +CC(NCC(c1ccc(c(c1)O)O)O)C +COC(C)(C)C +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C +ClCC(=O)c1ccc(cc1Cl)Cl +[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3 +CCS +Oc1nncc2c1cccc2 +O1OC2c3c(C1c1c2cccc1)cccc3 +OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C +CC([N+](=O)[O-])(C)C +ClCc1ccc(cc1)[N+](=O)[O-] +Clc1c(Cl)cccc1Cl +Clc1c(O)cccc1Cl +Nc1ccc(cc1)/C=C/c1cccc(c1)Cl +Fc1ccc(c2c1nccc2)F +CC/C=C\C#N +Oc1ccc(cc1)c1ccc(cc1)O +OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O +O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C +OCCc1ccc(cc1)[N+](=O)[O-] +CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C +O=C/C=C\c1ccccc1OC +BrCC(=O)c1ccccc1 +CCNc1nc(N)nc(n1)Cl +CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2 +Nc1cnc2c(c1C)nc1n2cccc1C +CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C +Cc1cc2c(O)cccc2c2c1cc1ccccc1c2 +OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O +O=Cc1ccccc1 +OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1 +CC(Cc1nccs1)C +Nc1nc(OCC(F)(F)F)nc(n1)N(C)C +CCC(=O)O.[Na+] +N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl +CCOc1nc(NC)nc(n1)N +O=Nc1ccc(cc1)Oc1ccccc1 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+NCCc1cc(O)c(cc1O)O +CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C +CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C +CCc1ccccc1 +Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C +OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+] +O=CC(=C(Cl)Cl)C(Cl)Cl +Cl/C=C(\C(Cl)Cl)/Cl +[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3 +O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+] +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O +Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2 +COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1 +OCC1CC(C(O1)n1cnc2c1ncnc2N)O +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1 +ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C +O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O +CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC +OC(=O)c1sccc1S(=O)(=O)N +COc1cc(ccc1N)c1ccc(c(c1)OC)N +OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-] +Nc1cccc(c1)C(F)(F)F +Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-] +OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3 +CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] +BrCC(CBr)Cl +c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3 +Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3 +O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-] +COc1nncc2c1nccc2 +Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-] +CC(=O)OCCOCCOCCOC(=O)C +CNC(=O)O/N=C(/C(=O)N(C)C)\SC +CCCON=O +NC(=O)Nc1ccc(cc1)C +c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl +Fc1cccc2c1c1cccnc1cc2 +N1C2C1c1cscc1-c1c2csc1 +CCCCCCCCCCCC(=O)NCCO +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C +COc1nc(C)nc(n1)N +OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-] +C[N+]1(C)CCOCC1.Cl +NCCS(=O)(=O)O +ClCCN(c1ccc(cc1)C)CCCl +C1CCCCC[C@H]2[C@H](CCCC1)O2 +[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] +COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na] +CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O +Oc1ccccc1/C=N/c1snc2c1cccc2 +COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-] +COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1 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+Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl +CC(N(C(C)C)N)C +BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C +CCc1ccco1 +Cn1c(N)nc2c1cc1ncccc1n2 +Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N +C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O +N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl +ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl +ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl +OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O +CC(O)C +CC(=O)NC(C(=O)O)CSCCCl +CCCCN(CCC(=O)O)N=O +OOC([C@@H]1CC[C@H](CC1)C)(C)C +OC(=O)c1ccc(c(c1)C)[N+](=O)[O-] +Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3 +CC(=C)C(=O)OCCO +Cc1cc2ncccc2c2c1n(C)c(n2)N +COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C +C=COCC(F)(F)F +OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C +[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-] +BrCC(=O)NCc1ccccc1 +Fc1cc2cccnc2c(c1)F +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O +[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O +c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5 +O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-] +BrCC(C)(C)C +COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N +Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1 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+O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1 +Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3 +OC(C(=O)O)Cn1cncn1 +OCCN(CC(=O)O)N=O +CC(=C)[C@@H]1CC=C([C@H](C1)O)C +O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1 +CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1 +Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3 +Cc1cc(C)nc(n1)Nc1ccccc1 +CCOS(=O)(=O)c1ccc(cc1)C +OC(=O)[C@H](O)C +O=C/C=C/C(O)C +O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O +CCCCCCC(=O)O +[O-][N+](=O)c1cc(ccc1O)c1ccccc1 +[O-][N+](=O)c1c(O)ccc2c1cccc2 +[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1 +Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-] +OC(=O)c1ccc(c(c1)Cl)Cl +SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C +Nc1ccc(c(c1Cl)Cl)Cl +Cc1nc2c(nc1C)ccc1c2nc(n1C)N +NCCNCCO +COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-] +O=c1[nH]cc(cc1O)C(F)(F)F +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1 +Clc1ccnc2c1cccc2 +Nc1ccc(c(c1)C)c1ccc(cc1C)N +OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C +O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F +CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C +CCc1cccc(c1NC(=O)C)CC +CC(C(C)C)C +CCN(/C(=N/O)/C=O)N=O +C[C@H]1CO1 +OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O +CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C +COC(=O)C(Cl)Cl +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O +c1ncc[nH]1 +OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C +Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N +O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4 +CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2 +OC(=O)CC[C@@H](C(=O)O)N.O.N +Cc1ccc(cc1)C(O)(C)C +CCCCCCCCSCN1C=CN(C1)C +c1ccc(cc1)c1nc2c(o1)cccc2 +n1sc2c(c1)cc(cc2)OC[C@H]1CO1 +[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N +Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F +Nc1ccn(c(=O)n1)CC(CN=N#N)O +Cc1ccccc1S(=O)(=O)N +OC(=O)c1ccccc1 +ClCC#N +CCCCOB(OCCCC)OCCCC +O=CCCN(C(=O)OCC)N=O +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C +C1CCCO1 +C/C=C\c1cc(OC)c(cc1OC)OC +CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl +O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-] +Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-] +[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl +c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1 +CCOc1cc(C=O)ccc1O +CC(C#N)O +Cc1cccs1 +O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C +O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3 +NNc1ccccc1 +ClCC(=O)OC(C)C +CC(CCOC(=O)CC(C)C)C +OS(=O)(=O)O.OC[P+](CO)(CO)CO +OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2 +CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O +OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O +Ic1ccc2c(c1)c(N)c1c(n2)cccc1 +n1ccc2c(c1)cc1c(c2)c2ccccc2cc1 +CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl +c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2 +O=NN1CC(=O)NC1=O +CC(CN1CC(OC1=O)C)O +OCC1OC(C(C1O)O)n1ccc(nc1=O)N +CCCNc1snc2c1cccc2 +CCN(c1ccc(cc1)[N+]#N)CC +NC(C(=O)NCC(=O)O)CS +CCCCCN(CCCCC)CCCCC +[O-][N+](=O)c1ccc(o1)c1cscn1 +CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C +CCCCCCCCCCCCCCCCCCCCCCCCCCCCO +O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC +O=C(Nc1ccc(cc1)O)CC(=O)C +OC1CC(C)(C)N(C(C1)(C)C)O +C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C +COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl +OCCCO/C=C/C=C/C=C/C=C/C=C/CC +ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl +c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1 -- cgit v1.2.3