Calculated selected feature ds with rfe (default settings) a secound

time.

20 files changed, 8933 insertions, 8933 deletions

diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index 4d0cbde..2c7d2c8 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,536 +1,536 @@
-SMILES,nHBDon,ALogP,nRotB,nAtomLC,XLogP,MLogP,nB,LipinskiFailures,AMR,nAtom,nAtomP,ALogp2,naAromAtom,nAromBond,nAtomLAC
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-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,1.94780004024506,0.0,0.0,3.22399997711182,2.55999994277954,11.0,0.0,49.1528015136719,18.0,10.0,3.7939248085022,10.0,11.0,0.0
-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,1.0,4.09600019454956,3.0,6.0,3.36500000953674,2.33999991416931,21.0,0.0,94.7104034423828,29.0,6.0,16.7772159576416,12.0,12.0,2.0
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,-0.776300013065338,6.0,9.0,4.93900012969971,2.23000001907349,8.0,0.0,36.6795997619629,26.0,0.0,0.602641701698303,0.0,0.0,8.0
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-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%29,2.0,0.0842000022530556,2.0,2.0,2.11100006103516,2.23000001907349,18.0,0.0,64.2021026611328,29.0,8.0,0.00708964001387358,6.0,6.0,2.0
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,1.0,1.67340004444122,2.0,3.0,1.98300004005432,2.33999991416931,10.0,0.0,46.2430000305176,20.0,7.0,2.80026745796204,6.0,6.0,3.0
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-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,1.0,-1.95070004463196,0.0,0.0,1.3289999961853,2.00999999046326,7.0,0.0,20.5205001831055,19.0,0.0,3.80523037910461,0.0,0.0,0.0
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-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,3.09439992904663,3.0,2.0,2.39199995994568,2.55999994277954,15.0,0.0,76.1539993286133,24.0,6.0,9.5753116607666,12.0,12.0,0.0
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-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,0.365399986505508,3.0,4.0,0.558000028133392,2.11999988555908,10.0,0.0,43.8916015625,20.0,7.0,0.133517161011696,6.0,6.0,2.0
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-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,1.0,4.00790023803711,2.0,3.0,4.46000003814697,3.0,16.0,0.0,72.6567001342773,40.0,7.0,16.0632629394531,6.0,6.0,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,0.277200013399124,0.0,0.0,1.08299994468689,1.89999997615814,8.0,0.0,34.1668014526367,14.0,8.0,0.076839841902256,6.0,6.0,0.0
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,1.40699994564056,1.0,3.0,2.63100004196167,1.78999996185303,11.0,0.0,19.7075996398926,16.0,9.0,1.97964894771576,6.0,6.0,0.0
-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%2C9H2,2.0,0.091399997472763,2.0,0.0,-0.104000002145767,2.89000010490417,28.0,0.0,94.743797302246,41.0,9.0,0.00835395976901054,12.0,12.0,0.0
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-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,1.85249996185303,1.0,0.0,2.57100009918213,2.67000007629395,14.0,0.0,61.0769004821777,23.0,13.0,3.43175625801086,12.0,12.0,0.0
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-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,1.39269995689392,2.0,3.0,2.42300009727478,2.45000004768372,11.0,0.0,49.0773010253906,23.0,8.0,1.93961334228516,6.0,6.0,3.0
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-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,1.0,2.17950010299683,0.0,0.0,1.70000004768372,2.33999991416931,10.0,0.0,45.407299041748,22.0,7.0,4.75022029876709,6.0,6.0,0.0
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+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,15.0,6.0,2.0,0.0,3.14479994773865,1.0,1.78999996185303,9.88976669311523,0.0,6.0,54.5499992370605,0.0,11.0,6.0,2.80200004577637
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,27.0,0.0,14.0,0.0,0.532599985599518,5.0,1.46000003814697,0.283662766218185,2.0,9.0,53.7678985595703,1.0,13.0,0.0,0.953999996185303
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,23.0,12.0,2.0,0.0,0.919700026512146,2.0,2.45000004768372,0.845848083496094,0.0,14.0,68.782096862793,0.0,16.0,12.0,0.896000027656555
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,27.0,0.0,0.0,0.0,0.969299972057343,0.0,2.45000004768372,0.939542472362518,0.0,1.0,43.7625007629395,0.0,12.0,0.0,2.12700009346008
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,14.0,6.0,0.0,0.0,0.206699997186661,0.0,2.00999999046326,0.0427248887717724,0.0,7.0,34.5055999755859,1.0,7.0,6.0,0.535000026226044
\ 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 36b0ee8..cb170bb 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
-SMILES,FPSA-3,WNSA-1,apol,RNCG,RNCS,RPCG,THSA,RPCS,nHBAcc,PNSA-1
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-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.036187756806612,49.9266738891602,22.9343433380127,0.123182572424412,1.64641845226288,0.125589475035667,346.175689697266,2.74217867851257,0.0,144.223510742188
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-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,24.5243434906006,,,,,,0.0,
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-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0223419833928347,31.5881824493408,16.091136932373,0.475564211606979,38.5056114196777,0.151424869894981,348.809020996094,3.62451434135437,0.0,90.5601043701172
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+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.5410578250885,345.693450927734,163.383804321289,19.0453681945801,0.0374115481972694,83.1749801635742,29.5943088531494,175.984680175781,0.217999920248985,388.616424560547,7.17069053649902,4.0,0.204176470637321
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,4.63153028488159,276.435577392578,218.14518737793,19.9105472564697,0.0402574241161346,107.890419006348,31.406343460083,136.7197265625,0.311814188957214,426.930633544922,12.6452827453613,2.0,0.210690677165985
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,280.906677246094,60.0615081787109,7.4599027633667,0.0218785889446735,20.4790649414062,29.0706882476807,95.7802429199219,0.493609577417374,299.901672363281,20.2708282470703,1.0,0.230346888303757
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,6.46722555160522,200.597534179688,95.4121017456055,15.6945419311523,0.0530203767120838,28.2429008483887,16.3275508880615,59.3787994384766,0.526972889900208,274.155914306641,11.5163097381592,1.0,0.216230019927025
\ No newline at end of file
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index f00dd56..6247c1e 100644
--- a/cv/data/csv/FHM_joelib.csv
+++ b/cv/data/csv/FHM_joelib.csv
@@ -1,536 +1,536 @@
-SMILES,GraphShapeCoefficient,HBD1,HydrophobicGroups,KierShape3,HBD2,NumberOfAtoms,HeavyBonds,AromaticOHGroups,NO2Groups,AliphaticOHGroups,HBA1,RotatableBonds,AcidicGroups,BasicGroups,HBA2,NumberOfBonds,ZagrebIndex1,LogP,TopologicalDiameter,HeteroCycles,AromaticBonds,FractionRotatableBonds,MolarRefractivity,SO2Groups,NumberOfHal,MolecularWeight,KierShape1,KierShape2,PolarSurfaceArea
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,5.0,1.0,0.0,2.47933884297521,0.0,13.0,13.0,0,0,0,1.0,2.0,0,0,1.0,13.0,62.0,3.5156,6.0,0.0,6.0,0.153846153846154,59.0324,0,0.0,158.138996124268,11.0769230769231,4.48148148148148,26.02
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,4.0,0.0,0.0,1.38271604938272,0.0,10.0,11.0,0,0,0,0.0,0.0,0,0,0.0,11.0,50.0,2.8398,5.0,0.0,11.0,0.0,43.948,0,0.0,120.109996795654,6.69421487603306,2.93877551020408,0.0
-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,9.0,1.0,0.0,3.27662105889352,1.0,20.0,21.0,0,0,1,1.0,3.0,0,0,1.0,21.0,106.0,5.5995,10.0,0.0,12.0,0.142857142857143,86.1928,0,5.0,361.417990684509,16.3718820861678,6.01171875,20.23
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,7.0,0.0,6.0,8.0,0.0,9.0,8.0,0,0,0,0.0,6.0,0,0,0.0,8.0,30.0,3.7418,8.0,0.0,0.0,0.75,47.17,0,1.0,175.991996765137,9.0,8.0,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,5.0,1.0,0.0,2.49307479224377,1.0,12.0,12.0,1,1,0,4.0,2.0,0,0,2.0,12.0,56.0,1.6361,6.0,0.0,6.0,0.166666666666667,42.3163,0,0.0,162.079996109009,10.0833333333333,4.296875,83.12
-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%29,7.0,2.0,1.0,2.29072315558802,2.0,17.0,18.0,0,0,2,5.0,2.0,0,0,5.0,18.0,88.0,1.2522,8.0,1.0,6.0,0.111111111111111,58.317,0,0.0,220.142994880676,13.4320987654321,5.32544378698225,82.25
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,5.0,1.0,0.0,2.28571428571429,1.0,10.0,10.0,1,0,0,1.0,2.0,0,0,1.0,10.0,44.0,2.1207,6.0,0.0,6.0,0.2,42.0078,0,0.0,124.097996711731,8.1,4.0,20.23
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,6.0,1.0,0.0,2.77777777777778,1.0,12.0,12.0,1,0,0,3.0,3.0,0,0,3.0,12.0,54.0,1.6034,7.0,0.0,6.0,0.25,44.6633,0,0.0,156.095995903015,10.0833333333333,4.88888888888889,46.53
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,3.0,1.0,3.0,1.5,1.0,7.0,7.0,0,0,1,1.0,0.0,0,0,1.0,7.0,30.0,1.3114,4.0,0.0,0.0,0.0,29.0918,0,0.0,88.0649976730347,5.14285714285714,2.34375,20.23
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,5.0,0.0,0.0,2.0,0.0,9.0,9.0,0,0,0,1.0,1.0,0,0,1.0,9.0,40.0,2.1525,6.0,0.0,6.0,0.111111111111111,36.8395,0,1.0,135.52899646759,7.11111111111111,3.2396694214876,17.07
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,8.0,0.0,0.0,3.59183673469388,0.0,14.0,15.0,0,0,0,2.0,3.0,0,0,2.0,15.0,66.0,4.486,9.0,0.0,12.0,0.2,64.598,0,0.0,208.265998840332,10.5155555555556,5.77777777777778,50.6
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,3.0,0.0,0.0,1.5,0.0,7.0,7.0,0,0,0,1.0,0.0,0,0,1.0,7.0,30.0,1.39,4.0,1.0,6.0,0.0,28.974,0,0.0,86.072998046875,5.14285714285714,2.34375,12.89
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,3.0,0.0,0.0,1.48760330578512,0.0,8.0,8.0,0,0,0,0.0,0.0,0,0,0.0,8.0,36.0,1.1645,4.0,1.0,6.0,0.0,34.762,0,1.0,121.525997161865,6.125,2.52,3.88
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,6.0,1.0,0.0,3.11111111111111,1.0,10.0,10.0,0,0,1,2.0,3.0,0,0,2.0,10.0,42.0,1.0577,7.0,0.0,6.0,0.3,39.0228,0,0.0,128.085996627808,8.1,4.7603305785124,29.46
-InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,15.0,0.0,6.0,18.1728395061728,0.0,26.0,25.0,0,0,0,7.0,21.0,0,0,7.0,25.0,104.0,4.5944,16.0,0.0,0.0,0.84,102.6435,0,0.0,359.164992332458,26.0,19.7530864197531,82.26
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,6.0,0.0,0.0,2.49307479224377,0.0,12.0,12.0,0,0,0,3.0,3.0,0,0,3.0,12.0,54.0,1.5163,7.0,0.0,6.0,0.25,44.9335,0,0.0,156.095995903015,10.0833333333333,4.88888888888889,35.53
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.0,0.0,0.0,2.22222222222222,0.0,8.0,7.0,0,0,0,0.0,1.0,0,0,0.0,7.0,38.0,3.7268,3.0,0.0,0.0,0.142857142857143,40.58,0,6.0,236.739994049072,8.0,1.75,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,3.0,1.0,0.0,1.99111111111111,1.0,10.0,9.0,0,0,1,1.0,2.0,0,0,1.0,9.0,48.0,1.6577,4.0,0.0,0.0,0.222222222222222,27.2488,0,4.0,152.045994758606,10.0,2.56,20.23
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,5.0,1.0,0.0,3.25,1.0,16.0,16.0,1,0,0,1.0,2.0,0,0,1.0,16.0,84.0,4.2956,6.0,0.0,6.0,0.125,70.2438,0,0.0,196.163994789124,14.0625,4.3491124260355,20.23
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,3.0,2.0,0.0,1.48760330578512,2.0,8.0,8.0,2,0,0,2.0,0.0,0,0,2.0,8.0,36.0,1.0978,4.0,0.0,6.0,0.0,29.7716,0,0.0,104.063997268677,6.125,2.52,40.46
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,4.0,2.0,0.0,1.97530864197531,2.0,11.0,11.0,0,0,1,2.0,1.0,0,0,2.0,11.0,52.0,2.8768,5.0,0.0,6.0,0.0909090909090909,45.9195,0,2.0,184.988995552063,9.09090909090909,3.6,44.08
-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%2C9H2,11.0,2.0,0.0,3.45303210463734,2.0,25.0,28.0,2,0,0,4.0,2.0,0,0,6.0,28.0,138.0,2.9014,12.0,2.0,22.0,0.0714285714285714,91.1036,0,0.0,324.202991485596,18.3673469387755,7.55264723378941,100.88
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,2.0,0.0,0.0,4.0,0.0,4.0,3.0,0,0,0,1.0,0.0,0,0,1.0,3.0,10.0,0.74878,3.0,0.0,0.0,0.0,16.333,0,1.0,73.4819984436035,4.0,3.0,23.79
-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%29,5.0,0.0,0.0,2.77777777777778,2.0,12.0,12.0,0,0,0,3.0,2.0,2,0,5.0,12.0,56.0,-2.1914,6.0,1.0,6.0,0.166666666666667,34.271,0,0.0,162.079996109009,10.0833333333333,4.296875,93.15
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,6.0,1.0,0.0,2.26843100189036,1.0,13.0,14.0,1,0,0,1.0,1.0,0,0,1.0,14.0,64.0,3.0592,7.0,0.0,12.0,0.0714285714285714,53.5428,0,0.0,160.130995750427,9.55102040816327,4.48148148148148,20.23
-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%2C1-5H3,9.0,1.0,0.0,9.6,1.0,18.0,17.0,0,0,0,4.0,12.0,0,1,4.0,17.0,72.0,0.299300000000001,10.0,0.0,0.0,0.705882352941177,72.8347,0,0.0,234.145994186401,18.0,12.0554016620499,41.36
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,6.0,0.0,0.0,2.5,0.0,11.0,11.0,0,0,0,1.0,2.0,0,0,1.0,11.0,50.0,2.6225,7.0,0.0,6.0,0.181818181818182,45.9185,0,0.0,136.108996391296,9.09090909090909,4.13265306122449,17.07
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,4.0,0.0,5.0,2.8125,0.0,8.0,7.0,0,0,0,1.0,3.0,0,0,1.0,7.0,30.0,1.8675,5.0,0.0,0.0,0.428571428571429,34.683,0,0.0,100.0759973526,8.0,3.9375,17.07
-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%29,12.0,1.0,6.0,8.0,1.0,19.0,19.0,0,0,1,3.0,9.0,0,0,3.0,19.0,82.0,5.0338,13.0,0.0,6.0,0.473684210526316,80.7108,0,0.0,238.180994033813,17.0526315789474,10.7479338842975,41.82
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,3.0,0.0,2.0,4.0,0.0,5.0,4.0,0,0,0,0.0,2.0,0,0,0.0,4.0,14.0,2.1814,4.0,0.0,0.0,0.5,28.702,0,1.0,127.947998046875,5.0,4.0,0.0
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,8.0,0.0,4.0,7.90123456790123,0.0,11.0,10.0,0,0,0,2.0,7.0,0,0,2.0,10.0,40.0,2.2959,9.0,0.0,0.0,0.7,45.298,0,0.0,140.096996307373,11.0,8.1,26.3
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,5.0,2.0,2.0,2.77777777777778,0.0,12.0,12.0,0,0,0,0.0,1.0,0,0,0.0,12.0,62.0,0.1977,6.0,0.0,0.0,0.0833333333333333,54.4862,0,0.0,148.123996734619,10.0833333333333,3.04709141274238,55.28
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,9.0,0.0,0.0,3.5,0.0,15.0,16.0,0,0,0,1.0,2.0,0,0,1.0,16.0,74.0,3.7571,10.0,0.0,12.0,0.125,52.874,0,2.0,198.126994132996,11.484375,5.36507936507936,9.23
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,4.0,0.0,3.0,5.33333333333333,0.0,6.0,5.0,0,0,0,1.0,3.0,0,0,1.0,5.0,18.0,1.3755,5.0,0.0,0.0,0.6,25.589,0,0.0,76.0539979934692,6.0,5.0,17.07
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,6.0,1.0,0.0,3.0,0.0,13.0,13.0,0,1,0,4.0,3.0,0,0,2.0,13.0,60.0,2.0989,7.0,0.0,6.0,0.230769230769231,50.8454,0,0.0,172.098996162415,11.0769230769231,5.0242214532872,81.07
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,8.0,0.0,2.0,9.14285714285714,0.0,10.0,9.0,0,0,0,2.0,7.0,0,0,2.0,9.0,34.0,3.2728,9.0,0.0,0.0,0.777777777777778,55.232,0,0.0,160.22200012207,10.0,9.0,50.6
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,2.0,0.0,1.0,4.0,0.0,4.0,3.0,0,0,0,0.0,1.0,0,0,0.0,3.0,10.0,1.7913,3.0,0.0,0.0,0.333333333333333,24.085,0,1.0,115.93699836731,4.0,3.0,0.0
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.0,0.0,6.0,1.33333333333333,0.0,6.0,6.0,0,0,0,0.0,0.0,0,0,0.0,6.0,24.0,2.3406,3.0,0.0,0.0,0.0,27.702,0,0.0,72.0659980773926,4.16666666666667,2.22222222222222,0.0
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,2.0,0.0,1.0,4.0,0.0,4.0,3.0,0,0,0,1.0,0.0,0,0,1.0,3.0,10.0,0.91998,3.0,0.0,0.0,0.0,15.904,0,0.0,50.0399990081787,4.0,3.0,23.79
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,3.0,1.0,0.0,1.48760330578512,1.0,8.0,8.0,1,0,0,2.0,0.0,0,0,2.0,8.0,36.0,1.4406,4.0,1.0,6.0,0.0,30.9118,0,1.0,125.513997077942,6.125,2.52,33.12
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,6.0,0.0,0.0,3.27272727272727,0.0,14.0,14.0,0,0,0,2.0,4.0,0,0,2.0,14.0,64.0,2.477,7.0,0.0,6.0,0.285714285714286,58.4305,0,0.0,174.13799571991,12.0714285714286,5.77777777777778,20.31
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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 68dd47c..4f653e7 100644
--- a/cv/data/csv/FHM_topological.csv
+++ b/cv/data/csv/FHM_topological.csv
@@ -1,536 +1,536 @@
-SMILES,C2SP1,Zagreb,C2SP2,C3SP2,VP-0,C2SP3,khs.ssCH2,VCH-6,MDEO-11,khs.sCH3,MDEN-33,MDEC-11,VCH-7,MDEO-12,VP-1,MDEC-12,MDEC-33,ATSm1,VP-2,MDEC-13,ATSm2,VP-3,ATSm3,SP-0,TopoPSA,VP-4,ATSm4,PetitjeanNumber,SP-1,VP-5,khs.dsCH,khs.aaN,ATSm5,ECCEN,SP-2,VP-6,VPC-4,SP-3,VP-7,khs.sssCH,khs.sssN,VC-3,VPC-5,SP-4,ATSc1,Kier1,khs.sOH,VPC-6,SP-5,khs.aaCH,topoShape,C1SP2,ATSc2,Kier2,khs.dO,VC-4,SP-6,fragC,C1SP3,ATSc3,Kier3,geomShape,ATSp1,VC-5,MDEC-22,ATSc4,ATSp2,SP-7,khs.sNH2,WPOL,ATSp3,ATSc5,MDEC-23,SCH-6,ATSp4,WPATH,khs.sCl,SC-3,khs.dssC,SCH-7,ATSp5,SPC-4,SC-5,khs.ssO,SPC-5,khs.aasC,SPC-6,khs.dCH2
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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_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index b600e52..1b2c223 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 6dedb48..34cbece 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,440 @@
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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 2103d0d..79a2681 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.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 c0698d1..9d108f3 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,440 @@
-SMILES,AromaticOHGroups,SO2Groups,HBA1,KierShape2,HBA2,KierShape3,BasicGroups,AcidicGroups,NumberOfBonds,HeteroCycles,NumberOfAtoms,GraphShapeCoefficient,NO2Groups,AliphaticOHGroups,RotatableBonds,FractionRotatableBonds,LogP,HBD1,NumberOfHal,MolecularWeight,HBD2,HydrophobicGroups,ZagrebIndex1,HeavyBonds,PolarSurfaceArea,TopologicalDiameter,AromaticBonds,KierShape1,MolarRefractivity
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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%2C1-2H3,0.0,0,2.0,4.68,2.0,2.75,0.0,0.0,15.0,2.0,14.0,8.0,0.0,0.0,0.0,0.0,2.1044,0.0,0.0,172.14599609375,0.0,0.0,70.0,15.0,6.48,9.0,0.0,10.5155555555556,54.6724
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-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,0.0,0,11.0,15.0089232599643,11.0,10.2083333333333,2.0,0.0,32.0,0.0,31.0,13.0,0.0,3.0,10.0,0.3125,4.1805,3.0,0.0,424.308992385864,3.0,0.0,146.0,32.0,163.12,14.0,12.0,27.24609375,119.8474
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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 09146a5..bb32505 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
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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 9502387..8575788 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 7ad55c5..60e4d09 100644
--- a/cv/data/csv/MOU_constitutional.csv
+++ b/cv/data/csv/MOU_constitutional.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/MOU_electronic_cpsa.csv b/cv/data/csv/MOU_electronic_cpsa.csv
index 7042d16..5db62a3 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_joelib.csv b/cv/data/csv/MOU_joelib.csv
index d2ef08b..0a9319f 100644
--- a/cv/data/csv/MOU_joelib.csv
+++ b/cv/data/csv/MOU_joelib.csv
@@ -1,402 +1,402 @@
-SMILES,MolarRefractivity,HeavyBonds,AromaticBonds,RotatableBonds,ZagrebIndex1,FractionRotatableBonds,LogP,HBD1,HeteroCycles,HBD2,KierShape1,KierShape2,TopologicalDiameter,NumberOfHal,HBA1,KierShape3,AliphaticOHGroups,HBA2,MolecularWeight,PolarSurfaceArea
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-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,24.936,5.0,0.0,1.0,22.0,0.2,0.9068,0.0,0.0,0.0,6.0,2.22222222222222,3.0,1.0,2.0,3.0,0.0,2.0,101.491997718811,20.31
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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_topological.csv b/cv/data/csv/MOU_topological.csv
index 9499984..68f04e9 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 24286ad..8010c53 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
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv
index 29a1e9c..17ccd76 100644
--- a/cv/data/csv/RAT_constitutional.csv
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -1,512 +1,512 @@
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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 72565aa..e93d33c 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,FNSA-1,THSA,PPSA-1,PNSA-1,FPSA-2,WNSA-1,FNSA-3,PPSA-3,FPSA-3,apol,WPSA-1,DPSA-1,RNCG,bpol,TPSA,RNCS,WPSA-3,RPCG,nHBAcc,RPCS
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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 0d4b475..7a40c80 100644
--- a/cv/data/csv/RAT_joelib.csv
+++ b/cv/data/csv/RAT_joelib.csv
@@ -1,512 +1,512 @@
-SMILES,LogP,MolarRefractivity,NumberOfHal,RotatableBonds,KierShape1,ZagrebIndex1,MolecularWeight,FractionRotatableBonds,AromaticBonds,KierShape2,PolarSurfaceArea,KierShape3,HBD1,HBD2,HeavyBonds,NumberOfAtoms,HBA1,NumberOfBonds,HeteroCycles,HBA2
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-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,-0.6225,16.8258,0.0,1.0,3.2,22.0,68.0309982299805,0.2,0.0,1.0,32.76,0.326530612244898,1.0,1.0,5.0,5.0,2.0,5.0,1.0,2.0
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-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,1.1522,11.828,2.0,0.0,3.0,6.0,66.4619979858398,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0
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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/RAT_topological.csv b/cv/data/csv/RAT_topological.csv
index 05d00bb..87bfc55 100644
--- a/cv/data/csv/RAT_topological.csv
+++ b/cv/data/csv/RAT_topological.csv
@@ -1,512 +1,512 @@
-SMILES,Kier2,ATSc2,SP-7,C2SP2,VC-5,ATSc3,Kier3,khs.sssN,khs.ddsN,C2SP3,ATSp1,khs.ssO,WPOL,khs.aaCH,ATSp2,MDEO-22,SC-3,khs.dO,ATSc4,ATSp3,SC-4,ATSc5,ATSp4,SC-5,WPATH,khs.sNH2,ATSp5,khs.ssNH,SPC-4,khs.ssCH2,PetitjeanNumber,SPC-5,MDEN-33,MDEC-11,khs.dssC,SPC-6,MDEC-12,MDEC-33,MDEC-13,VPC-4,khs.aasC,VCH-5,khs.dsN,VP-0,VPC-5,ECCEN,geomShape,VCH-6,VP-1,VPC-6,Zagreb,VCH-7,fragC,MDEO-11,VP-2,ATSm1,MDEO-12,VP-3,SP-0,khs.sOH,khs.sCH3,ATSm2,C1SP2,VP-4,SP-1,VP-5,SP-2,ATSm3,C1SP3,MDEN-22,VP-6,SP-3,TopoPSA,ATSm4,SCH-5,VP-7,MDEN-23,MDEC-22,SP-4,khs.sssCH,ATSm5,khs.dsCH,topoShape,MDEC-23,SP-5,SCH-6,VC-3,VC-4,ATSc1,Kier1,SP-6,SCH-7,khs.sCl
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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/datasets.yaml b/cv/data/datasets.yaml
index 966f1be..31c3df7 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -12,11 +12,11 @@
   
   "FHM": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/6265",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/6453",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7082",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/11592",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/12597",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/12535",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/6376",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/12575",
     "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/115"
   },
   
@@ -24,34 +24,34 @@
     "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/6571",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/6714",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7083",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/12640",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/12790",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/12731",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/107",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/6656",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/11580"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/12763",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/12915"
   },
 
   "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/7048",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/7052",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7085",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/12937",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/12941",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/12938",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/103",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/7050",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/12944"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/12939",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/12942"
   },
 
   "LOAEL": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/6811",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/6974",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/7084",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/12931",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/12935",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/12932",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/111",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/6916",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/11582"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/12933",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/12936"
   }
 
 }