1 files changed, 1 insertions, 38 deletions
diff --git a/test/data/EPAFHM_log10.csv b/test/data/EPAFHM_log10.csv
index 034764b..9294f24 100644
--- a/test/data/EPAFHM_log10.csv
+++ b/test/data/EPAFHM_log10.csv
@@ -1,17 +1,12 @@
-STRUCTURE_SMILES,""
+STRUCTURE_SMILES,-log10(LC50_mmol)
 C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.9469215565165803
 C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.575118363368933
-CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1,""
 C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.114073660198569
 CC1=C(NC=O)C=CC=C1Cl,0.5606673061697374
 CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.490797477668897
 C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.2732727909734278
 CCCSCCSCCC,1.3746875490383261
-CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1,""
-OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO,""
 CCCSCCCCSCCC,1.8386319977650252
-C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3,""
-C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3,""
 ClCCOC(=O)NC1CCCCC1,0.7695510786217261
 O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,-0.31806333496276157
 OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.2276782932770802
@@ -35,7 +30,6 @@ O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,1.3615107430453628
 CCO,-2.503790683057181
 C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,1.275724130399211
 C1(O)=CC=CC=C1C(=O)N,0.13312218566250114
-O=C1NC(=O)NC=C1,""
 CCCCCC=O,0.7569619513137056
 O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.8181564120552274
 C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,1.6345120151091004
@@ -85,12 +79,9 @@ ClC(Cl)C1=C(Cl)C=CC=C1Cl,2.374687549038326
 C1=CC=C2C=CC=C3C2=C1CC3,1.9507819773298183
 CC1=CNC2=C1C=CC=C2,1.1713401034646802
 O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1,4.87942606879415
-O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O,""
 C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3,3.600326278518962
-O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,""
 CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.8446639625349383
 C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.444905551421681
-CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,""
 O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,3.694648630553376
 C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,1.7328282715969863
 Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.462180904926726
@@ -103,14 +94,12 @@ OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],2.6516951369518393
 O=CC1=CC=CC=C1O,1.7258421507363202
 OC1=CC=CC2=CC=CC=C12,1.4934949675951281
 OC1=C(C=CC=C1)C2=CC=CC=C2,1.442492798094342
-C12C(=O)C3=C(OC=1C=CC=C2)C=CC=C3,""
 BrC1=C(O)C(C=O)=CC(Br)=C1,2.517126416391246
 C1=C2C(=CC=C1)C=CC=C2,1.3196644865854368
 N1=CC=CC2=C1C=CC=C2,0.22040350874217546
 CCN(CC)C1CCCCC1,0.8601209135987634
 CCN(CC)C1=CC=CC=C1,0.958607314841775
 OCCN(CC)C1=CC(C)=CC=C1,0.530177984021837
-C1CCCCC1C2CCCCC2,""
 C1=CC=CC=C1C(=O)CC(=O)C,2.1687703061329366
 C1=CC(N)=CC=C1C(=O)OCC,0.6655462488490691
 O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12,1.5606673061697374
@@ -160,13 +149,11 @@ CCNC1=CC(C)=CC=C1,0.43651891460558934
 CCCN(CCC)CCC,0.4497716469449059
 OCCN(CCO)CCO,-1.8981764834976764
 C1=CC=CC=C1CCC(C)(C)O,0.393618634889395
-C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2,""
 OCCN1CCNCC1,-1.6919651027673603
 CN(C)CC1=CC=CC=C1,0.5528419686577808
 C1(=CC=C(C=C1)O)NC(C)=O,-0.7315887651867387
 NC1=CC=C(CCCC)C=C1,1.1674910872937636
 CCCCCCCCCC1=CC=C(O)C=C1,3.1972262747080245
-NC1=CC=C(CCCCCCCCCCCC)C=C1,""
 CCC(CCCC)CO,0.6635402661514704
 ClC1=CC=C(C=O)C=C1,1.8068754016455384
 N1=C(C)C=CC(CC)=C1,0.17457388223217685
@@ -255,7 +242,6 @@ CCCCCCCCCC(=O)C,2.055024091587952
 CCCCCCCCCN,1.8239087409443189
 OCCOCCOCCO,-2.661812685537261
 CCCCCCCCCCO,1.8181564120552274
-CCCCCCCCCCCCCO,""
 CC(C)OC1=CC=CC=C1OC(=O)NC,1.3757179041643317
 CC(O)(C)C#C,-1.5921767573958667
 C(Cl)(Cl)(Cl)CO,-0.3010299956639812
@@ -263,8 +249,6 @@ OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,2.7772835288524167
 C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,2.575118363368933
 S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1,0.8538719643217619
 CC(C=NOC(=O)NC)(SC)C,2.344861565188618
-O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,""
-CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC,""
 C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2,2.258848401148215
 C1=CC=CC(O)=C1C(=O)OCC,0.9136401693252518
 OC1=C(Br)C=C(Br)C=C1Br,1.7033348097384688
@@ -293,7 +277,6 @@ CCCC=O,0.6903698325741012
 CC(=O)OCCCC,0.8096683018297085
 C1COCCO1,-2.0681858617461617
 CCCCCCCCCCCCN,3.2549252084179425
-CCCCCCCCCCCCCC=O,""
 CCCCOP(=O)(OCCCC)OCCCC,1.448550002027125
 O=C(CC(=O)C1)CC1(C)C,-1.9138138523837167
 OC(C)CCl,-0.4132997640812518
@@ -318,7 +301,6 @@ CC(=O)OCCCCCC,1.5157001606532141
 CCCCOCCCC,0.6055483191737837
 CCCCCCCCCO,1.4034029043735399
 CCCCCCNCCCCCC,2.3757179041643317
-OCCCCCCCC\C=C/CCCCCCCC,""
 C1(C=O)=C(O)C(OC)=CC=C1,1.8013429130455774
 OC1=CC(OC)=CC=C1,0.2247537402597636
 COC1=CC=C(C=C1)O,0.05256627811294924
@@ -342,12 +324,10 @@ C1(C=O)=C(F)C=CC=C1,1.9625735020593764
 C1=CC=CC(=C1C(F)(F)F)C#N,0.6073030467403343
 C1(C=O)=CC(C(F)(F)F)=CC=C1,2.274905478918531
 CNC1=CC=C(F)C=C1,0.5128616245228135
-CCCCCCC(=O)CCCCCC,""
 O[C@H]1[C@@]([C@@](C)2C)(C)CC[C@H]2C1,0.38721614328026455
 O=C(CC1C2)C(C2)(C1(C)C)C,0.9507819773298184
 CC2(C)OC1(C)CCC2CC1,0.17979854051435976
 O=[C@](O)[C@@]1(C)[C@]([C@]([C@]([H])2CC3)(C)CCC1)([H])CCC2=C\C3=C(C)/C,2.30715308072277
-N1=C(C2=CC=CC=C2)NC(C3=CC=CC=C3)=C1C4=CC=CC=C4,""
 C1COC2=CC=CC=C12,0.16749108729376366
 O[C@H]1[C@H](CC2)C[C@H]2C1,-0.3074960379132129
 C1C2C=CC1CC2,0.9746941347352298
@@ -379,12 +359,10 @@ CC(C)CC=O,1.4236586497942072
 CCCCC(=O)C,-0.6304278750250238
 CC=CC=CC,0.6143937264016879
 CCCCCCCCCCCC(=O)C,2.7423214251308154
-C1=CC=CC=C1[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,""
 [H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,3.384049948343599
 CC[Sn](CC)(CC)CC,4.329754146925876
 CC(C)C(C)N,-0.5132176000679389
 CC(C)C(O)C(C)C,-0.146128035678238
-C1=CC=CC=C1N(C2=CC=CC=C2)C3=CC=CC=C3,""
 C1=CC=CC=C1N(C2=CC=CC=C2)C=O,0.8124792791635369
 CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC,1.6635402661514704
 OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,3.721246399047171
@@ -400,7 +378,6 @@ C1=CC=C(CS(=O)CC2=CC=CC=C2)C=C1,0.45842075605341914
 OC1=CC(NC(=O)C)=CC=C1,-0.8739015978644614
 OCCN1CCOCC1,-1.3159703454569178
 ClCC1=CC=C(CCl)C=C1,3.6516951369518393
-IC1=CC=C(I)C=C1,""
 O1C(C)=CC=C1C,0.13076828026902382
 ClCCCCCCl,0.7471469690201069
 BrCCCCCCC,2.0856568428805593
@@ -430,7 +407,6 @@ N1=C(O)C(C#N)=C(C)C=C1C,-0.02530586526477026
 NC1=C(F)C(F)=C(F)C(F)=C1F,0.692503962086787
 ClC1=CC=C(SCSP(=S)(OCC)OCC)C=C1,3.154901959985743
 C1=CC=CC=C1P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,0.7144426909922262
-C1=CC(N(C)C)=CC=C1P(=O)(C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3,""
 C=CC(=O)OCCO,1.3829996588791011
 C#CC(O)CCCCC,2.485452247339714
 CCCCCCCC(=O)C,0.9706162223147904
@@ -440,7 +416,6 @@ C=C(C)C(=O)OCCO,-0.24054924828259971
 C1(Br)=CSC=C1,1.4202164033831899
 O=CC1=C(Cl)C=C(Cl)C=C1,1.9871627752948278
 C1=CC=CC=C1SSC2=CC=CC=C2,3.2975694635544746
-C1(=CC=CC=C1)/C=C/C=C/C2=CC=CC=C2,""
 O=C(OCC)C1=CC(N)=CC=C1.OS(C)(=O)=O,0.5199930570428494
 C(F)(F)(F)C(O)C(F)(F)(F),-0.16136800223497488
 C=CC(O)CC=C,0.41116827440579273
@@ -450,11 +425,9 @@ CC/C=C/CCO,-0.4329692908744057
 CN1C(C(=O)C)=CC=C1,-0.10720996964786837
 N1=CC=C(C2=CC=CC=C2)C=C1,0.9829666607012196
 C1=CC=CC=C1S(=O)C2=CC=CC=C2,0.3645162531850879
-C1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)O2,""
 C=CC(=O)OCC(O)C,1.585026652029182
 N1=C(N)C=CC(Br)=C1,-0.008600171761917567
 CCOP(=O)(CC1=CC=CC=C1)OCC,-0.16731733474817606
-CCCCCCCCCCCC(=O)N,""
 N1=CC=C(C(=O)C)C=C1,-0.14301480025409505
 C1=CC(Cl)=CC=C1C(=O)OC,1.193820026016113
 CCCCOC1=CC=CC=C1,1.4202164033831899
@@ -486,7 +459,6 @@ CCOP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2,3.614393726401688
 OC(C)CC#C,0.3798639450262425
 OC1=C(O)C=C(Cl)C=C1,1.9625735020593764
 C1(O)=CC(O)=CC=C1C(=O)OC,0.5654310959658013
-C=CC(=O)OCCCCCCCCCCCC,""
 N1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,2.728158393463501
 C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C,0.9172146296835499
 C1=CN=CN1S(=O)(=O)C2=CC=C(C)C=C2,0.7258421507363202
@@ -504,7 +476,6 @@ OC1=C(OC)C=C(Cl)C(Cl)=C1,1.6345120151091004
 C=C(C)C(=O)OCC1=CC=CC=C1,1.576754126063192
 C=CC(=O)OCCCCCC,2.1487416512809245
 CC(C)(C)C1=CC=C(OC(=O)NC)C=C1,1.3169529617611504
-N1=C(CCN)C=CC=C1,""
 C1=CC=CC=C1CN2CCNCC2,0.5702477199975919
 N1=CC=CC(=C1)CCCO,-0.03742649794062367
 CCCCCCCCCCCCCN,3.484126156288321
@@ -513,14 +484,11 @@ C1(Cl)=CC=C(Cl)C=C1C(=O)OC,1.1655792963184675
 S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,3.042392712939905
 C1(OC)=CC(C=O)=CC(Br)=C1O,0.5883802940367698
 C=CC(=O)OC1CCCCC1,2.0177287669604316
-S(C1=CC=C(Cl)C=C1)(=O)C2=CC=C(Cl)C=C2,""
 CCOC(=O)N(C(=O)OCC)C(=O)OCC,1.2441251443275085
 OC1=C(O)C=C(Cl)C(Cl)=C1,2.303643611266668
 NC1=C(Cl)C(Cl)=CC(Cl)=C1Cl,2.9318141382538383
 N1=C(C2=CC=CC=C2)C=CC=C1C3=CC=CC=C3,3.041914151478915
 ClC1=CC(Cl)=C([N+]([O-])=O)C=C1[N+]([O-])=O,3.7166987712964503
-C1(Cl)=CC(Cl)=C(Cl)C=C1SSC2=C(Cl)C=C(Cl)C(Cl)=C2,""
-C1=C(C)C(C)=CC=C1OP(=O)(OC2=CC(C)=C(C)C=C2)OC3=CC(C)=C(C)C=C3,""
 CCC(C)C(C)C=O,0.8538719643217619
 C(O)C#CCCCCCCC,2.158640529545145
 N1=C(O)C=CC(Cl)=C1,-0.9444826721501687
@@ -578,19 +546,16 @@ NC1=CC=C(CCCCCCCC)C=C1,3.2335871528876003
 CSC(C)=NOC(=O)NC,1.8860566476931633
 N1=C(O)C=CC=C1Cl,-0.21748394421390624
 NC1=NN=C(C)C(C)=N1,-0.884795363948981
-C1=CC([N+]([O-])=O)=CC([N+](=O)[O-])=C1OC2=CC=C(Br)C=C2,""
 O=CC1=CC=C(N(CC)CC)C=C1O,1.5575202309355514
 N1=C(C)C=CC=C1Cl,-0.2600713879850748
 C#CC(CCC(C)C)(C)O,0.4571745730408201
 CC1=C(C)OC(C)=N1,-0.6063813651106049
 CC(=O)C(C)CN(C)C,1.1817741063860445
-C1=CC([N+](=O)[O-])=CC=C1OC2=CC(C)=C(Cl)C=C2,""
 C1=CC=C(Br)C=C1C(=O)N,0.33441900898204685
 O=C(C(=NOC(=O)NC)SC)N(C)C,1.5100415205751654
 NC1=C(C(C)C)C=CC=C1C(C)C,1.0639892042847905
 [Na+].[N-]=[N+]=[N-],1.0757207139381184
 C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC,-0.0
-ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,""
 CC(C)(O)C(F)(C(F)F)F,-0.5611013836490559
 CCC(N)C,-0.5751878449276611
 COCCCNCC1=CC(OC)=C(OC)C(OC)=C1,0.2967086218813386
@@ -606,11 +571,9 @@ CCCCCCCCOC1=CC=CC=C1NC(=O)C,2.7670038896078464
 C1=CC(C(C)(C)C)=CC=C1C(=O)N,0.744727494896694
 CSCCCCCCSC,1.2471835688117285
 CC(O)C#C,0.7772835288524167
-C1(C)=C(C)C=CC=C1OP(=O)(OC2=C(C)C(C)=CC=C2)OC3=C(C)C(C)=CC=C3,""
 C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-],-0.9854264740830017
 C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2,2.838631997765025
 O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C,6.375717904164332
-ClC1=CC=CC(Cl)=C1OP(=O)(OC2=C(Cl)C=CC=C2Cl)OC3=C(Cl)C=CC=C3Cl,""
 C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2,2.9507819773298185
 [Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12,1.8386319977650252
 CC(C)(C)C1=CC=C(C=C)C=C1,2.51427857351842