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/4/test/smiles | 831 +++++++++++++++++++++ 1 file changed, 831 insertions(+) create mode 100644 models/mutagenicity-mp2d/crossvalidation/4/test/smiles (limited to 'models/mutagenicity-mp2d/crossvalidation/4/test/smiles') diff --git a/models/mutagenicity-mp2d/crossvalidation/4/test/smiles b/models/mutagenicity-mp2d/crossvalidation/4/test/smiles new file mode 100644 index 0000000..5b85856 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/4/test/smiles @@ -0,0 +1,831 @@ +[O-][N+](=O)c1cccc2c1cccc2 +OCc1ccnc2c1cccc2 +CN(c1nc(C)c(c(n1)O)C)C +COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2 +Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N +COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br +BrCc1cccc(c1)[N+](=O)[O-] +Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O +Cc1c2ccccc2cc2c1c1ccccc1cc2 +CC(=N)S +CN1C=CN(C1/C=N/O)CCOCC#C +CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C +N#N=Nc1nc2c([nH]1)cccc2 +N1CCc2c(C1)cccc2 +COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O +Nc1ccc2c(n1)n1cccc(c1n2)C +COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O +ClCCOP(OCCCl)OCCCl +CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N +CCCCOP(=O)(OCCCC)OCCCC +CN(N=O)C[C@@H](CO)O +Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O +[O-][N+](=O)c1ccc2c(c1)nc[nH]2 +Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N +O=C1CCCC2=C1C(C)(C)C(C2(C)C)C +Nc1[nH]c(=O)c2c(n1)[nH]nn2 +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2 +CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C +OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F +[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O +O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C +CSc1ccc(cc1)Cl 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+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O +O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N +Nc1ccc2-c3c(Cc2c1)cc(cc3)N +OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2 +CCCCCl +Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O +[O-][N+]1(C)CCC(=CC1)c1ccccc1 +[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-] +[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-] +Clc1ccc(cc1)[N+](=O)[O-] +Nc1cnc2c(c1)nc1n2cccc1 +OC[C@H](COP(=O)(O)O)O.[K+].[K+] +Nc1ccc(c(c1C)N)/N=N/c1ccccc1 +OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C +CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC +OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3 +CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C +[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1 +[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-] +Nc1ccc2c(c1N=Nc1ccccc1)cccc2 +Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1 +[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-] +Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N +Nc1cc2cccc3-c4c(-c(c1)c23)cccc4 +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2 +OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C +c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2 +Cn1c(N)nc2c1cccc2 +S(Cc1ccccc1)Cc1ccccc1 +Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O +CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C +COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 +COCCl +[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O +[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+] +[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1 +[O-][n+]1cccc(c1)C1CCC(=O)N1C +C=Cc1ccc(cc1)N +N/N=c/1\sc2c(n1C)cccc2 +Oc1cccc(c1)[N+](=O)[O-] +Nc1nc2c(n1C)cc1c(n2)nccc1 +ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl +Nc1nc2c(s1)cccc2 +CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC +OOC(N=NC)(C)C +c1ccc(cc1)NN=Nc1ccccc1 +OCP(CO)(CO)CO +O=C(C(=C)C)OCCOCCOC(=O)C(=C)C +BrCCOC(=O)C=C +CC(NCC(c1ccc2c(c1)cccc2)O)C +Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] +CCOc1ccc2c(c1)sc(n2)N +CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC +[O-][N+](=O)c1ccc(c(c1)O)N +Cc1ccncc1 +c1cnc2c(c1)C=C[C@H]1[C@@H]2O1 +Nc1ccc(cc1)S(=O)(=O)N +CSc1nnc(c(=O)n1N)C(C)(C)C +O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C +COc1cc(Cl)nnc1c1ccccc1 +Cc1ccc2c(c1)c1cc(C)ccc1cc2 +CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+] +Sc1[nH]cnc2-c1ncn2 +[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3 +C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O +c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3 +COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C +CCCCCC(=O)N +Cc1cccc2c1nn[nH]2 +Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl +COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O +BrC(C(Br)(Br)Br)Br +Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-] +COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O +OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2 +OC(=O)CCCc1c[nH]c2c1cccc2 +O=NC([N+](=O)[O-])(C)C +BrC(C1=C(Br)C(=O)OC1O)Br +NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N +OC1C=Cc2c(C1O)ccc1c2cccc1 +COc1ccc(cc1)[N+](=O)[O-] +CCCCCCc1ccc(cc1O)O +ClCC[N+](C)(C)C.[Cl-] +ClC1OC1CBr +OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN +CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N +CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C +Cc1cc(cc(c1)C)[N+](=O)[O-] +CCCCCC(/C=C/C=O)O +CCCCCC(=O)OCC=C -- cgit v1.2.3