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/9/test/smiles | 830 +++++++++++++++++++++ 1 file changed, 830 insertions(+) create mode 100644 models/mutagenicity-mp2d/crossvalidation/9/test/smiles (limited to 'models/mutagenicity-mp2d/crossvalidation/9/test/smiles') diff --git a/models/mutagenicity-mp2d/crossvalidation/9/test/smiles b/models/mutagenicity-mp2d/crossvalidation/9/test/smiles new file mode 100644 index 0000000..f719318 --- /dev/null +++ b/models/mutagenicity-mp2d/crossvalidation/9/test/smiles @@ -0,0 +1,830 @@ +OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O +N#N=Nc1nc2c(n1C)c1ccccc1cc2 +OC(=O)c1ccc(c(c1)N)C +[O-][N+](=O)CCC +O=C/C=C/c1ccc(o1)[N+](=O)[O-] +C[C@@]1(CO1)[C@H]1CO1 +C[C@@H]1O[C@@H](C)CN(C1)N=O +CNC(=S)N(C)C +COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O +Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C +O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C +Cc1cc(C)c2c(c1N)nsn2 +ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3 +Fc1ccccc1C(=O)c1c(C)nn(c1N)C +O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O +CN(C(=O)c1cccnc1S(=O)(=O)N)C +CCS(=O)CCSP(=O)(OC)OC +CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O +CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C +CCN(N=O)CC +ClCC(Cl)Cl +O/N=C/c1ccccn1 +O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-] +[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-] +Cc1nc2c(nc1C)ccc(c2C)N +Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1 +Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-] +Cc1cccc(c1)N +O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1 +O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C +Cc1cc(C)cc(c1)N +C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C +CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl +O=NN([C@@H](c1ccccc1)OC(=O)C)C +Fc1ccc(c2c1ccc1c2nccc1)F +Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N +CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C +OCC(c1ccc(cc1)NC(=O)N(C)C)C 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