model.rb refactored, mp2d models updated

1 files changed, 830 insertions, 0 deletions

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 @@
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+Fc1ccccc1C(=O)c1c(C)nn(c1N)C
+O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O
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+CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O
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+CCN(N=O)CC
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+O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+]
+Nc1ncnc2c1ncn2Cc1ccccc1
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+ClC[C@](CBr)(Br)C
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-]
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+CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O
+NC=O
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+OCCOCCOCCO
+CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
+CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1
+NN(c1ccccc1)c1ccccc1
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+CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N
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+C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3
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+OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O
+C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl
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+O=Nc1cccc(c1)C
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+]
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+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2
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+O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C
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+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1
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+O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C
+CCCCCC[N+](=O)[O-]
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+Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl
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+O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O
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+OCNC(=O)CCl
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+CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
+C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C
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+OC(=O)CC[C@@H](C(=O)O)N.[K+].O
+O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C
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+O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O
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+Sc1ccc(cc1)[N+](=O)[O-]
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+CCS(=O)C(CC(CC(=O)O)CC(=O)O)C
+CC1=CC[C@H](CC1)C(O)(C)C
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O
+CCn1c(N)nc2c1c(C)cc1c2cccn1
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+Oc1ccc2c(c1)ccc1c2ccc2c1cccc2
+[N-]=[N+]=CC(=O)NCC(=O)NN
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+CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C
+COc1ccccc1O
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+CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C
+COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2
+Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2
+O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O
+O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O
+OC(=O)/C=C/Cl
+OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C
+Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-]
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I
+NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-]
+[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-]
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3
+NCCCCCCCCCCC(=O)O
+NCP(=O)(O)O
+Nc1cc(Cl)c(cc1S(=O)(=O)O)C
+Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1
+CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2
+O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2
+CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC
+CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C
+OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO
+CCCCN(CC(OCc1ccccc1)CO)N=O
+Clc1cccc2c1oc1c2cccc1
+C=CC(=O)OC[C@H]1CO1
+Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl
+O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-]
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O
+C[C@@H]1CN(N=O)[C@H](CN1N=O)C
+O=NN1CCCN(CC1)N=O
+O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1
+ClC(c1ccccc1)C(=O)Cl
+CC(=O)OCN=[N+](C)[O-]
+COc1ccc(cc1)CCC1OC1
+O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]
+CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3
+Cc1ccccc1/N=N/c1ccc(c(c1N)C)N
+N=C(Nc1ccccc1)Nc1ccccc1
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O
+Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1
+Clc1c2ccccc2cc2c1cccc2
+OC(=O)c1cc(O)c(c(c1)O)O
+Nc1ccc2c(c1)nc1c(n2)ccc(c1)N
+O=C1NCC(=O)N1
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C
+N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1
+OCC12OOC2(C)c2c(O1)cccc2
+OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-]
+ONc1[nH]cnc2-c1ncn2
+OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl
+Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
+O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C
+CCOc1nc(ns1)C(=O)O
+CN(CCC=C1c2ccccc2CCc2c1cccc2)C
+O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C