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-rw-r--r--test/data/loael.csv568
1 files changed, 0 insertions, 568 deletions
diff --git a/test/data/loael.csv b/test/data/loael.csv
deleted file mode 100644
index e481ab7..0000000
--- a/test/data/loael.csv
+++ /dev/null
@@ -1,568 +0,0 @@
-SMILES,LOAEL,Dataset
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,mazzatorta
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta
-CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,mazzatorta
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,mazzatorta
-CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,mazzatorta
-CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006100854842019096,mazzatorta
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000656324187604546,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006588923229380624,mazzatorta
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0006696708996117783,mazzatorta
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,mazzatorta
-COP(=O)(SC)N,0.000708570686799144,mazzatorta
-CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,mazzatorta
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,mazzatorta
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,mazzatorta
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,mazzatorta
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.001017899767409903,mazzatorta
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,mazzatorta
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0011109849279118543,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012201709684038192,mazzatorta
-ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831252531881078,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442007505168395,mazzatorta
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476216329334154,mazzatorta
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015395577035464635,mazzatorta
-COC(=O)C=C(OP(=O)(OC)OC)C,0.001561466365033004,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,mazzatorta
-CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,mazzatorta
-CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,mazzatorta
-COP(=O)(SC)N,0.002054854991717517,mazzatorta
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
-S=C1NCCN1,0.0022514113902230405,mazzatorta
-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.002290749011702154,mazzatorta
-S=C1NCCN1,0.0024471862937206963,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615073878255148,mazzatorta
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027774623197796356,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,mazzatorta
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029165972759564764,mazzatorta
-c1ccn2c(c1)c1ccccn1CC2,0.002933359023382885,mazzatorta
-c1ccn2c(c1)c1ccccn1CC2,0.002984821462389602,mazzatorta
-CCCCSP(=O)(SCCCC)SCCCC,0.003974424546249488,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,mazzatorta
-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.004173898399328111,mazzatorta
-Clc1cccc(n1)C(Cl)(Cl)Cl,0.00433075312836283,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.004511229623452476,mazzatorta
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971041792562443,mazzatorta
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.005005200069191886,mazzatorta
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.005193343612552968,mazzatorta
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
-COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.005252325112411575,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,mazzatorta
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,mazzatorta
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,mazzatorta
-COP(=O)(SC)N,0.006377136181192296,mazzatorta
-CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,mazzatorta
-O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.006753217705640206,mazzatorta
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
-Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,mazzatorta
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
-Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,mazzatorta
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,mazzatorta
-CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.00904300899921393,mazzatorta
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
-COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
-FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,mazzatorta
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
-CCSC(=O)N1CCCCCC1,0.010677920910561842,mazzatorta
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,mazzatorta
-CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,mazzatorta
-S=C1NCCN1,0.012235931468603481,mazzatorta
-Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,mazzatorta
-Cn1ccc(cc1)c1ccn(cc1)C,0.012988179839533329,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
-COP(=O)(NC(=O)C)SC,0.013648831720059621,mazzatorta
-CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
-CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,mazzatorta
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,mazzatorta
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
-N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,mazzatorta
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,mazzatorta
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
-Cn1ccc(cc1)c1ccn(cc1)C,0.019100264469901956,mazzatorta
-OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta
-OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,mazzatorta
-CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,mazzatorta
-ClC=C,0.020800592400871575,mazzatorta
-Clc1cccc(c1)c1ccccc1,0.021202965065040626,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,mazzatorta
-OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,mazzatorta
-OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,mazzatorta
-CCNc1nc(NCC)nc(n1)Cl,0.024794616275543167,mazzatorta
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.02487724874434851,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta
-CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,mazzatorta
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,mazzatorta
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
-CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027053999376946393,mazzatorta
-CSCC(=NOC(=O)NC)C(C)(C)C,0.027483045022449526,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.02764719470135984,mazzatorta
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758250773633555,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.02778703580061686,mazzatorta
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-COC(=O)c1ccccc1C(=O)OC,10.299509743336218,mazzatorta
-OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.50761860949369,mazzatorta
-P12P3P1P23,11.881024454247726,mazzatorta
-OCCO,14.822491003392418,mazzatorta
-OCCO,16.111403264556976,mazzatorta
-CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727105323218392,mazzatorta
-OCC(C1OC(=O)C(=C1O)O)O,17.323010613197102,mazzatorta
-[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.900880706433757,mazzatorta
-O=C1NS(=O)(=O)c2c1cccc2,19.66323569952698,mazzatorta
-CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.866710908558982,mazzatorta
-CCOC(=O)c1ccccc1C(=O)OCC,19.95615854702247,mazzatorta
-OC(=O)c1ccccc1N,20.060380944519448,mazzatorta
-OCCO,32.22280652911395,mazzatorta
-OCC(CO)O,74.73899985905678,mazzatorta