Created new feature datasets (nominal features removed) with rfe

(default settings, methode=cv).

25 files changed, 11364 insertions, 11364 deletions

diff --git a/cv/data/csv/FHM_all_pc.csv b/cv/data/csv/FHM_all_pc.csv
index 04b92ba..245dd52 100644
--- a/cv/data/csv/FHM_all_pc.csv
+++ b/cv/data/csv/FHM_all_pc.csv
@@ -1,536 +1,536 @@
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index 07f9fca..1ab495b 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,536 +1,536 @@
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_electronic_cpsa.csv b/cv/data/csv/FHM_electronic_cpsa.csv
index ca53b0a..d9f1101 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_hybrid.csv b/cv/data/csv/FHM_hybrid.csv
index 62449ce..2f14650 100644
--- a/cv/data/csv/FHM_hybrid.csv
+++ b/cv/data/csv/FHM_hybrid.csv
@@ -1,536 +1,536 @@
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\ No newline at end of file
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+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,10.5600671768188,9.2524938583374,-0.372974097728729,0.540236532688141,15.99928855896,0.186709836125374,0.503063082695007,0.42637825012207,0.312098205089569,3.29577803611755,30.7998352050781,0.10562202334404,6.14891386032104,1.11537575721741,4.67629194259644,63.9635009765625,11.9962329864502,0.162350952625275,1.46967780590057
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,4.7489333152771,8.43704414367676,-0.29891049861908,0.471747398376465,15.9949159622192,0.12880402803421,0.467070013284683,0.418481767177582,0.248741939663887,1.18125879764557,7.01854562759399,0.246186017990112,2.39855337142944,1.16912090778351,4.42962169647217,15.079963684082,11.8900003433228,0.134945437312126,1.35729920864105
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,5.38469791412354,7.33500814437866,-0.275414705276489,0.520815491676331,18.998405456543,0.23131899535656,0.498050093650818,0.171800553798676,0.35824128985405,1.92902112007141,6.6660737991333,2.9413119051469e-08,3.45567631721497,1.58380757397936e-07,3.46688532829285,12.0507726669312,11.9989995956421,0.175439268350601,1.19066619873047
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,7.06001758575439,6.69988679885864,-0.170505166053772,0.659334063529968,12.1100749969482,0.371772468090057,0.556181192398071,0.599985837936401,0.104712717235088,0.739273607730865,7.41064739227295,0.0662573352456093,5.85296583175659,0.467777937650681,5.03814935684204,16.4947128295898,11.8900003433228,0.0497785061597824,1.81550109386444
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,24.4370288848877,7.57368135452271,-0.385165482759476,0.48613578081131,16.0059261322021,0.454141527414322,0.561935901641846,0.405585944652557,0.0352213680744171,0.860705614089966,34.8262672424316,0.025923253968358,22.942834854126,0.633487343788147,4.09538984298706,71.7727890014648,11.9885129928589,0.215332075953484,1.45365762710571
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,4.97105169296265,7.33338356018066,-0.302463263273239,0.494470834732056,14.003077507019,0.219981253147125,0.530339598655701,0.275500684976578,0.371585637331009,1.84717130661011,5.79779243469238,0.00177269522100687,3.11506819725037,0.00881215929985046,5.40718269348145,10.8195495605469,11.8500003814697,0.0978959873318672,1.30031108856201
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,5.85132074356079,10.5597658157349,-0.29856139421463,0.493451356887817,15.9949169158936,0.0262313820421696,0.552730023860931,0.528832495212555,0.327584087848663,1.91679954528809,11.376522064209,0.304107397794724,2.15509128570557,1.77942991256714,5.04624652862549,24.5784492492676,11.8999996185303,0.193803369998932,1.5750138759613
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,10.1470565795898,9.725754737854,-0.325216621160507,0.376556515693665,78.9183349609375,0.30519038438797,0.537909924983978,0.346540629863739,0.146880075335503,1.49040043354034,21.504373550415,0.112866051495075,7.51139736175537,1.14525818824768,5.44077491760254,44.472583770752,11.988395690918,0.194406822323799,1.26100707054138
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,11.3830013275146,10.4972229003906,-0.324189305305481,0.335728228092194,31.972677230835,0.227807953953743,0.55682897567749,0.400683283805847,0.271285682916641,3.08804535865784,33.1796417236328,0.0916370451450348,7.2518515586853,1.04310464859009,4.60395860671997,67.9219741821289,11.9984836578369,0.303630888462067,1.29324042797089
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,6.08334445953369,11.4128799438477,-0.173277124762535,0.426261335611343,34.9720077514648,0.20516873896122,0.572674334049225,0.133333325386047,0.348664373159409,2.12104535102844,9.4023962020874,0.0444439761340618,3.69193077087402,0.270368009805679,6.93306255340576,17.6029262542725,11.9985513687134,0.221705377101898,1.13226902484894
\ No newline at end of file
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index 527b2cf..11c37a8 100644
--- a/cv/data/csv/FHM_joelib.csv
+++ b/cv/data/csv/FHM_joelib.csv
@@ -1,536 +1,536 @@
-SMILES,AliphaticOHGroups,HBA2,NumberOfHal,RotatableBonds,HeteroCycles,HydrophobicGroups,GraphShapeCoefficient,FractionRotatableBonds,KierShape1,MolarRefractivity,ZagrebIndex1,KierShape2,KierShape3,HBD1,PolarSurfaceArea,TopologicalDiameter,AromaticOHGroups,MolecularWeight,HBA1,LogP
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-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,6.69421487603306,43.948,50.0,2.93877551020408,1.38271604938272,0.0,0.0,5.0,0.0,120.109996795654,0.0,2.8398
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.0,1.0,5.0,3.0,0.0,0.0,9.0,0.142857142857143,16.3718820861678,86.1928,106.0,6.01171875,3.27662105889352,1.0,20.23,10.0,0.0,361.417990684509,1.0,5.5995
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,0.0,1.0,6.0,0.0,6.0,7.0,0.75,9.0,47.17,30.0,8.0,8.0,0.0,0.0,8.0,0.0,175.991996765137,0.0,3.7418
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,2.0,0.0,2.0,0.0,0.0,5.0,0.166666666666667,10.0833333333333,42.3163,56.0,4.296875,2.49307479224377,1.0,83.12,6.0,1.0,162.079996109009,4.0,1.6361
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.0,5.0,0.0,2.0,1.0,1.0,7.0,0.111111111111111,13.4320987654321,58.317,88.0,5.32544378698225,2.29072315558802,2.0,82.25,8.0,0.0,220.142994880676,5.0,1.2522
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,1.0,0.0,2.0,0.0,0.0,5.0,0.2,8.1,42.0078,44.0,4.0,2.28571428571429,1.0,20.23,6.0,1.0,124.097996711731,1.0,2.1207
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,3.0,0.0,3.0,0.0,0.0,6.0,0.25,10.0833333333333,44.6633,54.0,4.88888888888889,2.77777777777778,1.0,46.53,7.0,1.0,156.095995903015,3.0,1.6034
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,1.0,1.0,0.0,0.0,0.0,3.0,3.0,0.0,5.14285714285714,29.0918,30.0,2.34375,1.5,1.0,20.23,4.0,0.0,88.0649976730347,1.0,1.3114
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,1.0,1.0,1.0,0.0,0.0,5.0,0.111111111111111,7.11111111111111,36.8395,40.0,3.2396694214876,2.0,0.0,17.07,6.0,0.0,135.52899646759,1.0,2.1525
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,2.0,0.0,3.0,0.0,0.0,8.0,0.2,10.5155555555556,64.598,66.0,5.77777777777778,3.59183673469388,0.0,50.6,9.0,0.0,208.265998840332,2.0,4.486
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,0.0,1.0,0.0,3.0,0.0,5.14285714285714,28.974,30.0,2.34375,1.5,0.0,12.89,4.0,0.0,86.072998046875,1.0,1.39
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,1.0,0.0,1.0,0.0,3.0,0.0,6.125,34.762,36.0,2.52,1.48760330578512,0.0,3.88,4.0,0.0,121.525997161865,0.0,1.1645
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,2.0,0.0,3.0,0.0,0.0,6.0,0.3,8.1,39.0228,42.0,4.7603305785124,3.11111111111111,1.0,29.46,7.0,0.0,128.085996627808,2.0,1.0577
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-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,3.0,0.0,3.0,0.0,0.0,6.0,0.25,10.0833333333333,44.9335,54.0,4.88888888888889,2.49307479224377,0.0,35.53,7.0,0.0,156.095995903015,3.0,1.5163
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,6.0,1.0,0.0,0.0,2.0,0.142857142857143,8.0,40.58,38.0,1.75,2.22222222222222,0.0,0.0,3.0,0.0,236.739994049072,0.0,3.7268
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,1.0,1.0,4.0,2.0,0.0,0.0,3.0,0.222222222222222,10.0,27.2488,48.0,2.56,1.99111111111111,1.0,20.23,4.0,0.0,152.045994758606,1.0,1.6577
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,1.0,0.0,2.0,0.0,0.0,5.0,0.125,14.0625,70.2438,84.0,4.3491124260355,3.25,1.0,20.23,6.0,1.0,196.163994789124,1.0,4.2956
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,2.0,0.0,0.0,0.0,0.0,3.0,0.0,6.125,29.7716,36.0,2.52,1.48760330578512,2.0,40.46,4.0,2.0,104.063997268677,2.0,1.0978
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,1.0,2.0,2.0,1.0,0.0,0.0,4.0,0.0909090909090909,9.09090909090909,45.9195,52.0,3.6,1.97530864197531,2.0,44.08,5.0,0.0,184.988995552063,2.0,2.8768
-InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.0,6.0,0.0,2.0,2.0,0.0,11.0,0.0714285714285714,18.3673469387755,91.1036,138.0,7.55264723378941,3.45303210463734,2.0,100.88,12.0,2.0,324.202991485596,4.0,2.9014
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,1.0,1.0,0.0,0.0,0.0,2.0,0.0,4.0,16.333,10.0,3.0,4.0,0.0,23.79,3.0,0.0,73.4819984436035,1.0,0.74878
-InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,5.0,0.0,2.0,1.0,0.0,5.0,0.166666666666667,10.0833333333333,34.271,56.0,4.296875,2.77777777777778,0.0,93.15,6.0,0.0,162.079996109009,3.0,-2.1914
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,1.0,0.0,1.0,0.0,0.0,6.0,0.0714285714285714,9.55102040816327,53.5428,64.0,4.48148148148148,2.26843100189036,1.0,20.23,7.0,1.0,160.130995750427,1.0,3.0592
-InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,4.0,0.0,12.0,0.0,0.0,9.0,0.705882352941177,18.0,72.8347,72.0,12.0554016620499,9.6,1.0,41.36,10.0,0.0,234.145994186401,4.0,0.299300000000001
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,1.0,0.0,2.0,0.0,0.0,6.0,0.181818181818182,9.09090909090909,45.9185,50.0,4.13265306122449,2.5,0.0,17.07,7.0,0.0,136.108996391296,1.0,2.6225
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,1.0,0.0,3.0,0.0,5.0,4.0,0.428571428571429,8.0,34.683,30.0,3.9375,2.8125,0.0,17.07,5.0,0.0,100.0759973526,1.0,1.8675
-InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,1.0,3.0,0.0,9.0,0.0,6.0,12.0,0.473684210526316,17.0526315789474,80.7108,82.0,10.7479338842975,8.0,1.0,41.82,13.0,0.0,238.180994033813,3.0,5.0338
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
index 6160810..71abc9e 100644
--- a/cv/data/csv/FHM_topological.csv
+++ b/cv/data/csv/FHM_topological.csv
@@ -1,536 +1,536 @@
-SMILES,Kier2,Kier3,khs.dsCH,khs.dssC,ATSp1,ATSp2,C1SP3,ECCEN,ATSm1,MDEC-23,ATSc1,TopoPSA,ATSp5,khs.sssN,ATSc2,ATSm2,khs.sCl,C2SP2,ATSc3,ATSm4,ATSc4,VP-0,fragC,VP-1,ATSm5
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+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,963.81689453125,217.0,0.0,9.43822479248047,0.828795671463013,3.0,12.6136083602905,0.220968261361122,,59.3925476074219,17.0699996948242,-0.0819059908390045,-0.0102900052443147,22.317138671875,33.3019065856934,8.0,-0.0587615855038166,366.029998779297,32.9660911560059,22.3686027526855,5.36507940292358,,2.98224854469299
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,759.186584472656,73.0,0.0,7.6069188117981,4.49470043182373,0.0,3.96540641784668,0.118140250444412,0.0,11.7744693756104,17.0699996948242,-0.0253007356077433,-0.0258152820169926,12.3320922851562,21.6641845703125,1.0,-0.00740462262183428,674.010009765625,20.3283672332764,3.99627590179443,1.83673465251923,0.0,0.665972948074341
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,300.981719970703,45.0,0.0,3.96410155296326,0.111111111938953,1.0,3.04182171821594,0.0153829231858253,,7.35998821258545,26.0200004577637,-0.00502963690087199,-0.00247410940937698,7.16618537902832,8.33237075805664,6.0,-0.000180991701199673,154.009994506836,5.33237028121948,1.16618525981903,2.34375,,1.5
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index d3a63b7..880eb54 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,440 @@
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index 1606145..0ad138e 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,440 @@
-SMILES,AMR,nAtomP,nAtom,ALogP,nB,nRotB,MLogP
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-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,61.7238006591797,2.0,36.0,1.37639999389648,15.0,0.0,2.55999994277954
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index c2c289e..e722c04 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,440 @@
-SMILES,apol,FNSA-1,bpol,THSA,RPSA,RNCS,FNSA-3,RPCG,PPSA-3,RPCS,FPSA-1,RHSA,FPSA-3
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_hybrid.csv b/cv/data/csv/LOAEL_hybrid.csv
index 0e98d35..fe92edf 100644
--- a/cv/data/csv/LOAEL_hybrid.csv
+++ b/cv/data/csv/LOAEL_hybrid.csv
@@ -1,440 +1,440 @@
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index 25f4883..6645824 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,440 @@
-SMILES,HBA1,HBA2,NumberOfHal,LogP,MolecularWeight,KierShape1,ZagrebIndex1,FractionRotatableBonds,AromaticBonds,MolarRefractivity,KierShape2,PolarSurfaceArea,KierShape3,NumberOfAtoms,AliphaticOHGroups,HeavyBonds,HBD2,GraphShapeCoefficient,RotatableBonds,NumberOfBonds
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-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,2.0,3.0,2.0,1.1221,214.99099445343,11.0769230769231,60.0,0.230769230769231,6.0,47.6505,5.0242214532872,49.36,3.7037037037037,13.0,0.0,13.0,1.0,7.0,3.0,13.0
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,4.0,5.0,3.0,4.2861,347.228992462158,18.7810650887574,134.0,0.192307692307692,11.0,76.5085,6.622248661511,85.62,3.75887573964497,24.0,0.0,26.0,0.0,9.0,5.0,26.0
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,5.0,1.0,5.0,6.3872,409.637989044189,24.2711058263971,144.0,0.241379310344828,12.0,97.222,9.87128177393186,94.88,5.79561042524005,28.0,0.0,29.0,0.0,10.0,7.0,29.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,1.0,1.0,0.0,2.7283,136.108996391296,9.09090909090909,48.0,0.181818181818182,6.0,47.702,4.79289940828402,9.23,2.84444444444444,11.0,0.0,11.0,0.0,7.0,2.0,11.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,4.0,4.0,0.0,6.43300000000001,352.259990692139,26.0357142857143,124.0,0.571428571428571,6.0,113.619,15.7889273356401,52.6,10.0535395597858,28.0,0.0,28.0,0.0,16.0,16.0,28.0
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-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.0,2.0,3.0,1.5911,162.378995895386,7.0,30.0,0.166666666666667,0.0,27.4046,1.85185185185185,40.46,2.66666666666667,7.0,2.0,6.0,2.0,2.0,1.0,6.0
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index 212f056..3abf442 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
-SMILES,SC-3,ATSc5,ATSm4,khs.sOH,VP-5,khs.dsssP,ATSm5,VP-6,VP-7,Kier2,khs.dO,Kier3,ATSp1,MDEO-22,VP-0,MDEO-11,MDEO-12,MDEC-22,SCH-5,MDEN-22,MDEC-33,VC-3,khs.ssS,MDEC-23,VCH-5,ATSc1,VPC-4,SPC-6,ATSc2,VPC-5,VP-3,TopoPSA,ATSm1,VPC-6,VP-4,ATSc3,ATSm2,fragC,ATSm3,ATSc4
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_all_pc.csv b/cv/data/csv/MOU_all_pc.csv
index e86db0c..0e86c25 100644
--- a/cv/data/csv/MOU_all_pc.csv
+++ b/cv/data/csv/MOU_all_pc.csv
@@ -1,402 +1,402 @@
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_constitutional.csv b/cv/data/csv/MOU_constitutional.csv
index 37962da..ac43532 100644
--- a/cv/data/csv/MOU_constitutional.csv
+++ b/cv/data/csv/MOU_constitutional.csv
@@ -1,402 +1,402 @@
-SMILES,nAtom,nAtomP,nB,nRotB,MLogP,AMR
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_electronic_cpsa.csv b/cv/data/csv/MOU_electronic_cpsa.csv
index b088225..27dbf0c 100644
--- a/cv/data/csv/MOU_electronic_cpsa.csv
+++ b/cv/data/csv/MOU_electronic_cpsa.csv
@@ -1,402 +1,402 @@
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_hybrid.csv b/cv/data/csv/MOU_hybrid.csv
index 97cae3b..8c9a5c7 100644
--- a/cv/data/csv/MOU_hybrid.csv
+++ b/cv/data/csv/MOU_hybrid.csv
@@ -1,402 +1,402 @@
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_joelib.csv b/cv/data/csv/MOU_joelib.csv
index 552efa9..5724ba5 100644
--- a/cv/data/csv/MOU_joelib.csv
+++ b/cv/data/csv/MOU_joelib.csv
@@ -1,402 +1,402 @@
-SMILES,HeavyBonds,SO2Groups,LogP,HBA1,NumberOfAtoms,HeteroCycles,AromaticBonds,HBA2,FractionRotatableBonds,RotatableBonds,KierShape1,AliphaticOHGroups,KierShape2,NumberOfBonds,KierShape3,ZagrebIndex1,PolarSurfaceArea,MolarRefractivity,NumberOfHal,MolecularWeight
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\ No newline at end of file
+SMILES,NumberOfBonds,KierShape2,PolarSurfaceArea,AliphaticOHGroups,KierShape3,MolecularWeight,AromaticBonds,HBA1,HBA2,FractionRotatableBonds,LogP,MolarRefractivity,HeteroCycles,ZagrebIndex1
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\ No newline at end of file
diff --git a/cv/data/csv/MOU_topological.csv b/cv/data/csv/MOU_topological.csv
index 77aee2b..a425801 100644
--- a/cv/data/csv/MOU_topological.csv
+++ b/cv/data/csv/MOU_topological.csv
@@ -1,402 +1,402 @@
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_all_pc.csv b/cv/data/csv/RAT_all_pc.csv
index b0a12c5..0110281 100644
--- a/cv/data/csv/RAT_all_pc.csv
+++ b/cv/data/csv/RAT_all_pc.csv
@@ -1,512 +1,512 @@
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\ No newline at end of file
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv
index 4a85746..80c8452 100644
--- a/cv/data/csv/RAT_constitutional.csv
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -1,512 +1,512 @@
-SMILES,nAromBond,nAtomLC,nB,nAtom,MLogP,XLogP,ALogP,nRotB,nAtomP,AMR
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_electronic_cpsa.csv b/cv/data/csv/RAT_electronic_cpsa.csv
index eca4707..3775606 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,PPSA-1,PNSA-1,PPSA-2,DPSA-1,DPSA-2,FPSA-2,WNSA-1,FPSA-3,RNCG,bpol,RPSA,WNSA-2,apol,TPSA,RNCS,RPCG,WNSA-3,RPCS,RHSA,WPSA-1,THSA,WPSA-2,nHBAcc
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_hybrid.csv b/cv/data/csv/RAT_hybrid.csv
index cb3e2a1..2c88d22 100644
--- a/cv/data/csv/RAT_hybrid.csv
+++ b/cv/data/csv/RAT_hybrid.csv
@@ -1,512 +1,512 @@
-SMILES,WV.unity,Wnu1.unity,Wlambda3.unity,Wlambda1.unity,BCUTc-1l,BCUTw-1h,Wnu2.unity,WA.unity,WK.unity,Weta2.unity,BCUTw-1l,Weta1.unity,BCUTp-1h,WD.unity,BCUTc-1h,Weta3.unity,BCUTp-1l,WT.unity,Wlambda2.unity
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_joelib.csv b/cv/data/csv/RAT_joelib.csv
index dbf8efc..2b76ac6 100644
--- a/cv/data/csv/RAT_joelib.csv
+++ b/cv/data/csv/RAT_joelib.csv
@@ -1,512 +1,512 @@
-SMILES,GraphShapeCoefficient,KierShape2,PolarSurfaceArea,KierShape3,AcidicGroups,RotatableBonds,NumberOfBonds,LogP,HBA1,TopologicalDiameter,HeavyBonds,HBA2,MolecularWeight,MolarRefractivity,ZagrebIndex1,NumberOfAtoms,HeteroCycles,KierShape1,AromaticBonds,FractionRotatableBonds
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\ No newline at end of file
diff --git a/cv/data/csv/RAT_topological.csv b/cv/data/csv/RAT_topological.csv
index d7a4fde..9d39df0 100644
--- a/cv/data/csv/RAT_topological.csv
+++ b/cv/data/csv/RAT_topological.csv
@@ -1,512 +1,512 @@
-SMILES,MDEO-22,SC-4,C1SP3,SCH-5,ATSm4,TopoPSA,MDEN-23,SC-5,SCH-6,ATSm5,Zagreb,MDEC-23,SCH-7,ATSc1,ATSc2,khs.sCl,khs.ssCH2,ATSp1,khs.ssO,Kier1,ATSc3,ATSp2,Kier2,ATSc4,C2SP2,Kier3,C2SP3,ATSc5,khs.aasC,VP-0,ATSp3,VP-1,WPATH,khs.dsN,ATSp4,SPC-4,MDEO-11,VP-3,ATSp5,khs.sssN,SPC-5,MDEN-33,SP-0,VP-4,SPC-6,MDEC-12,MDEC-33,MDEO-12,SP-1,VP-5,khs.dO,MDEC-13,SP-2,khs.sssCH,VP-6,VPC-4,VP-7,VCH-5,VPC-5,ECCEN,SP-3,VC-3,VPC-6,SP-4,VCH-6,VC-4,fragC,SP-5,VCH-7,VC-5,SP-6,ATSm1,WPOL,khs.ddsN,SP-7,ATSm2,SC-3,C1SP2,ATSm3,khs.aaCH
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\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index d1b38b8..4d96f58 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -12,46 +12,46 @@
   
   "FHM": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/28294",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/28298",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/28295",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/28296",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/115"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/57980",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/57984",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/57981",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/57982",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/57985"
   },
   
   "RAT": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
     "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
     "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/28300",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/28304",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/28301",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/107",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/28302",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/28305"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/57986",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/57990",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/57987",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/57988",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/57991"
   },
 
   "MOU": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
     "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
     "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/28314",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/28318",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/28315",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/103",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/28316",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/28321"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/57998",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/58002",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/57999",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/58000",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/58035"
   },
 
   "LOAEL": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/28306",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/28310",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/28307",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/111",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/28308",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/28311"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/58026",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/58030",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/58027",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49285",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/58028",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/58031"
   }
 
 }