Created new feature datasets (nominal features removed).

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..571eabc 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 65b01bc..141b633 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,536 +1,536 @@
-SMILES,LipinskiFailures,nAromBond,nAtomLC,MLogP,nAtom,ALogp2,nHBDon,nAtomLAC,ALogP,nRotB,nB,XLogP,nAtomP,naAromAtom,AMR
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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 16ec5d2..a93bd9f 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
-SMILES,RHSA,FNSA-3,FPSA-2,PNSA-2,PPSA-2,WNSA-1,FPSA-3,DPSA-1,PNSA-3,PPSA-3,TPSA,WNSA-2,DPSA-2,WNSA-3,DPSA-3,THSA,WPSA-1,apol,WPSA-2,bpol,RNCG,WPSA-3,nHBAcc,RPSA,RNCS,RPCG,FNSA-1,FPSA-1,nHBDon,RPCS,FNSA-2,PNSA-1,PPSA-1
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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
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index 04a37a9..816fb8b 100644
--- a/cv/data/csv/FHM_joelib.csv
+++ b/cv/data/csv/FHM_joelib.csv
@@ -1,536 +1,536 @@
-SMILES,HBD1,TopologicalRadius,HBD2,NumberOfAtoms,HeavyBonds,BasicGroups,AromaticOHGroups,AcidicGroups,GraphShapeCoefficient,HBA1,GeometricalDiameter,HBA2,NumberOfBonds,NO2Groups,AliphaticOHGroups,RotatableBonds,LogP,NumberOfHal,HeteroCycles,TopologicalDiameter,OSOGroups,HydrophobicGroups,AromaticBonds,ZagrebIndex1,KierShape1,MolecularWeight,KierShape2,GeometricalRadius,MolarRefractivity,KierShape3,FractionRotatableBonds,SO2Groups,PolarSurfaceArea
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,1.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,13.0,0.0,0.0,2.0,3.5156,0.0,0.0,6.0,0.0,0.0,6.0,62.0,11.0769230769231,158.138996124268,4.48148148148148,0.0,59.0324,2.47933884297521,0.153846153846154,0.0,26.02
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,1.0,0.0,10.0,11.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,2.8398,0.0,0.0,5.0,0.0,0.0,11.0,50.0,6.69421487603306,120.109996795654,2.93877551020408,0.0,43.948,1.38271604938272,0.0,0.0,0.0
-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,1.0,1.0,1.0,20.0,21.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,21.0,0.0,1.0,3.0,5.5995,5.0,0.0,10.0,0.0,0.0,12.0,106.0,16.3718820861678,361.417990684509,6.01171875,0.0,86.1928,3.27662105889352,0.142857142857143,0.0,20.23
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,1.0,0.0,9.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,8.0,0.0,0.0,6.0,3.7418,1.0,0.0,8.0,0.0,6.0,0.0,30.0,9.0,175.991996765137,8.0,0.0,47.17,8.0,0.75,0.0,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,5.0,4.0,0.0,2.0,12.0,1.0,0.0,2.0,1.6361,0.0,0.0,6.0,0.0,0.0,6.0,56.0,10.0833333333333,162.079996109009,4.296875,0.0,42.3163,2.49307479224377,0.166666666666667,0.0,83.12
-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%29,2.0,1.0,2.0,17.0,18.0,0.0,0.0,0.0,7.0,5.0,0.0,5.0,18.0,0.0,2.0,2.0,1.2522,0.0,1.0,8.0,0.0,1.0,6.0,88.0,13.4320987654321,220.142994880676,5.32544378698225,0.0,58.317,2.29072315558802,0.111111111111111,0.0,82.25
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,1.0,1.0,1.0,10.0,10.0,0.0,1.0,0.0,5.0,1.0,0.0,1.0,10.0,0.0,0.0,2.0,2.1207,0.0,0.0,6.0,0.0,0.0,6.0,44.0,8.1,124.097996711731,4.0,0.0,42.0078,2.28571428571429,0.2,0.0,20.23
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,1.0,1.0,1.0,12.0,12.0,0.0,1.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,3.0,1.6034,0.0,0.0,7.0,0.0,0.0,6.0,54.0,10.0833333333333,156.095995903015,4.88888888888889,0.0,44.6633,2.77777777777778,0.25,0.0,46.53
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,1.0,1.0,1.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,1.0,0.0,1.3114,0.0,0.0,4.0,0.0,3.0,0.0,30.0,5.14285714285714,88.0649976730347,2.34375,0.0,29.0918,1.5,0.0,0.0,20.23
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,1.0,0.0,9.0,9.0,0.0,0.0,0.0,5.0,1.0,0.0,1.0,9.0,0.0,0.0,1.0,2.1525,1.0,0.0,6.0,0.0,0.0,6.0,40.0,7.11111111111111,135.52899646759,3.2396694214876,0.0,36.8395,2.0,0.111111111111111,0.0,17.07
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,0.0,14.0,15.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,15.0,0.0,0.0,3.0,4.486,0.0,0.0,9.0,0.0,0.0,12.0,66.0,10.5155555555556,208.265998840332,5.77777777777778,0.0,64.598,3.59183673469388,0.2,0.0,50.6
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,7.0,7.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,7.0,0.0,0.0,0.0,1.39,0.0,1.0,4.0,0.0,0.0,6.0,30.0,5.14285714285714,86.072998046875,2.34375,0.0,28.974,1.5,0.0,0.0,12.89
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,0.0,8.0,8.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,1.1645,1.0,1.0,4.0,0.0,0.0,6.0,36.0,6.125,121.525997161865,2.52,0.0,34.762,1.48760330578512,0.0,0.0,3.88
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,1.0,1.0,10.0,10.0,0.0,0.0,0.0,6.0,2.0,0.0,2.0,10.0,0.0,1.0,3.0,1.0577,0.0,0.0,7.0,0.0,0.0,6.0,42.0,8.1,128.085996627808,4.7603305785124,0.0,39.0228,3.11111111111111,0.3,0.0,29.46
-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%2C1-3H3,0.0,1.0,0.0,26.0,25.0,0.0,0.0,0.0,15.0,7.0,0.0,7.0,25.0,0.0,0.0,21.0,4.5944,0.0,0.0,16.0,0.0,6.0,0.0,104.0,26.0,359.164992332458,19.7530864197531,0.0,102.6435,18.1728395061728,0.84,0.0,82.26
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,6.0,3.0,0.0,3.0,12.0,0.0,0.0,3.0,1.5163,0.0,0.0,7.0,0.0,0.0,6.0,54.0,10.0833333333333,156.095995903015,4.88888888888889,0.0,44.9335,2.49307479224377,0.25,0.0,35.53
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,7.0,0.0,0.0,1.0,3.7268,6.0,0.0,3.0,0.0,0.0,0.0,38.0,8.0,236.739994049072,1.75,0.0,40.58,2.22222222222222,0.142857142857143,0.0,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,1.0,1.0,1.0,10.0,9.0,0.0,0.0,0.0,3.0,1.0,0.0,1.0,9.0,0.0,1.0,2.0,1.6577,4.0,0.0,4.0,0.0,0.0,0.0,48.0,10.0,152.045994758606,2.56,0.0,27.2488,1.99111111111111,0.222222222222222,0.0,20.23
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,1.0,1.0,1.0,16.0,16.0,0.0,1.0,0.0,5.0,1.0,0.0,1.0,16.0,0.0,0.0,2.0,4.2956,0.0,0.0,6.0,0.0,0.0,6.0,84.0,14.0625,196.163994789124,4.3491124260355,0.0,70.2438,3.25,0.125,0.0,20.23
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,1.0,2.0,8.0,8.0,0.0,2.0,0.0,3.0,2.0,0.0,2.0,8.0,0.0,0.0,0.0,1.0978,0.0,0.0,4.0,0.0,0.0,6.0,36.0,6.125,104.063997268677,2.52,0.0,29.7716,1.48760330578512,0.0,0.0,40.46
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,1.0,2.0,11.0,11.0,0.0,0.0,0.0,4.0,2.0,0.0,2.0,11.0,0.0,1.0,1.0,2.8768,2.0,0.0,5.0,0.0,0.0,6.0,52.0,9.09090909090909,184.988995552063,3.6,0.0,45.9195,1.97530864197531,0.0909090909090909,0.0,44.08
-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%2C9H2,2.0,1.0,2.0,25.0,28.0,0.0,2.0,0.0,11.0,4.0,0.0,6.0,28.0,0.0,0.0,2.0,2.9014,0.0,2.0,12.0,0.0,0.0,22.0,138.0,18.3673469387755,324.202991485596,7.55264723378941,0.0,91.1036,3.45303210463734,0.0714285714285714,0.0,100.88
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,1.0,0.0,4.0,3.0,0.0,0.0,0.0,2.0,1.0,0.0,1.0,3.0,0.0,0.0,0.0,0.74878,1.0,0.0,3.0,0.0,0.0,0.0,10.0,4.0,73.4819984436035,3.0,0.0,16.333,4.0,0.0,0.0,23.79
-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%29,0.0,1.0,2.0,12.0,12.0,0.0,0.0,2.0,5.0,3.0,0.0,5.0,12.0,0.0,0.0,2.0,-2.1914,0.0,1.0,6.0,0.0,0.0,6.0,56.0,10.0833333333333,162.079996109009,4.296875,0.0,34.271,2.77777777777778,0.166666666666667,0.0,93.15
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,1.0,1.0,13.0,14.0,0.0,1.0,0.0,6.0,1.0,0.0,1.0,14.0,0.0,0.0,1.0,3.0592,0.0,0.0,7.0,0.0,0.0,12.0,64.0,9.55102040816327,160.130995750427,4.48148148148148,0.0,53.5428,2.26843100189036,0.0714285714285714,0.0,20.23
-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%2C1-5H3,1.0,1.0,1.0,18.0,17.0,1.0,0.0,0.0,9.0,4.0,0.0,4.0,17.0,0.0,0.0,12.0,0.299300000000001,0.0,0.0,10.0,0.0,0.0,0.0,72.0,18.0,234.145994186401,12.0554016620499,0.0,72.8347,9.6,0.705882352941177,0.0,41.36
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,1.0,0.0,11.0,11.0,0.0,0.0,0.0,6.0,1.0,0.0,1.0,11.0,0.0,0.0,2.0,2.6225,0.0,0.0,7.0,0.0,0.0,6.0,50.0,9.09090909090909,136.108996391296,4.13265306122449,0.0,45.9185,2.5,0.181818181818182,0.0,17.07
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,1.0,0.0,8.0,7.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,7.0,0.0,0.0,3.0,1.8675,0.0,0.0,5.0,0.0,5.0,0.0,30.0,8.0,100.0759973526,3.9375,0.0,34.683,2.8125,0.428571428571429,0.0,17.07
-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%29,1.0,1.0,1.0,19.0,19.0,0.0,0.0,0.0,12.0,3.0,0.0,3.0,19.0,0.0,1.0,9.0,5.0338,0.0,0.0,13.0,0.0,6.0,6.0,82.0,17.0526315789474,238.180994033813,10.7479338842975,0.0,80.7108,8.0,0.473684210526316,0.0,41.82
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,1.0,0.0,5.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,2.1814,1.0,0.0,4.0,0.0,2.0,0.0,14.0,5.0,127.947998046875,4.0,0.0,28.702,4.0,0.5,0.0,0.0
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,1.0,0.0,11.0,10.0,0.0,0.0,0.0,8.0,2.0,0.0,2.0,10.0,0.0,0.0,7.0,2.2959,0.0,0.0,9.0,0.0,4.0,0.0,40.0,11.0,140.096996307373,8.1,0.0,45.298,7.90123456790123,0.7,0.0,26.3
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,2.0,1.0,0.0,12.0,12.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,12.0,0.0,0.0,1.0,0.1977,0.0,0.0,6.0,0.0,2.0,0.0,62.0,10.0833333333333,148.123996734619,3.04709141274238,0.0,54.4862,2.77777777777778,0.0833333333333333,0.0,55.28
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,1.0,0.0,15.0,16.0,0.0,0.0,0.0,9.0,1.0,0.0,1.0,16.0,0.0,0.0,2.0,3.7571,2.0,0.0,10.0,0.0,0.0,12.0,74.0,11.484375,198.126994132996,5.36507936507936,0.0,52.874,3.5,0.125,0.0,9.23
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,1.0,0.0,6.0,5.0,0.0,0.0,0.0,4.0,1.0,0.0,1.0,5.0,0.0,0.0,3.0,1.3755,0.0,0.0,5.0,0.0,3.0,0.0,18.0,6.0,76.0539979934692,5.0,0.0,25.589,5.33333333333333,0.6,0.0,17.07
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,1.0,1.0,0.0,13.0,13.0,0.0,0.0,0.0,6.0,4.0,0.0,2.0,13.0,1.0,0.0,3.0,2.0989,0.0,0.0,7.0,0.0,0.0,6.0,60.0,11.0769230769231,172.098996162415,5.0242214532872,0.0,50.8454,3.0,0.230769230769231,0.0,81.07
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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%2C1-4H3,7.0,70.0,4.0,1.915,15.0,0.0,0.0,6.0,0.0,0.0,13.0666666666667,0.266666666666667,15.0,0.0,44.76,56.1025,5.915,196.116994857788,2.76543209876543,4.0,15.0,4.0,6.0
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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%29,8.0,58.0,5.0,0.3115,13.0,0.0,0.0,0.0,0.0,1.0,14.0,0.384615384615385,14.0,1.0,99.79,56.7168,7.3125,206.161997795105,5.48096885813149,7.0,13.0,7.0,7.0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,5.0,52.0,1.0,4.4696,11.0,0.0,0.0,6.0,4.0,0.0,9.09090909090909,0.0909090909090909,11.0,0.0,0.0,50.909,3.6,225.888994216919,1.97530864197531,0.0,11.0,0.0,4.0
\ No newline at end of file
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
index 83637c7..6c0ab48 100644
--- a/cv/data/csv/FHM_topological.csv
+++ b/cv/data/csv/FHM_topological.csv
@@ -1,536 +1,536 @@
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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..62ea6aa 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 2a02bb7..7b2737f 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,440 @@
-SMILES,LipinskiFailures,nAtomLC,nAtom,ALogp2,XLogP,nAtomLAC,nAtomP,nAromBond,naAromAtom,ALogP,nRotB,MLogP,nHBDon,nB,AMR
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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_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index bdcdf24..746b4a1 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,440 @@
-SMILES,apol,RNCG,bpol,RPSA,TPSA,RNCS,RPCG,WPSA-1,nHBAcc,RPCS,WPSA-2,RHSA,THSA,WPSA-3,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1,FNSA-3,FPSA-1,DPSA-1,PNSA-2,PPSA-2,WNSA-1,FPSA-2,DPSA-2,PNSA-3,PPSA-3,WNSA-2,FPSA-3,DPSA-3,WNSA-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 64a480e..2b7b422 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,440 @@
-SMILES,KierShape1,GraphShapeCoefficient,GeometricalDiameter,PolarSurfaceArea,KierShape2,FractionRotatableBonds,NumberOfBonds,NO2Groups,AliphaticOHGroups,MolarRefractivity,KierShape3,NumberOfHal,TopologicalDiameter,OSOGroups,HeavyBonds,HBD1,AromaticOHGroups,MolecularWeight,HydrophobicGroups,HBD2,RotatableBonds,SO2Groups,GeometricalRadius,HBA1,AromaticBonds,ZagrebIndex1,TopologicalRadius,LogP,NumberOfAtoms,HeteroCycles,HBA2,BasicGroups,AcidicGroups
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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%2C1-2H3,10.5155555555556,8.0,0.0,6.48,4.68,0.0,15.0,0.0,0.0,54.6724,2.75,0.0,9.0,0.0,15.0,0.0,0.0,172.14599609375,0.0,0.0,0.0,0.0,0.0,2.0,0.0,70.0,1.0,2.1044,14.0,2.0,2.0,0.0,0.0
-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,16.3718820861678,9.0,0.0,20.23,6.01171875,0.142857142857143,21.0,0.0,1.0,86.1928,3.27662105889352,5.0,10.0,0.0,21.0,1.0,0.0,361.417990684509,0.0,1.0,3.0,0.0,0.0,1.0,12.0,106.0,1.0,5.5995,20.0,0.0,1.0,0.0,0.0
-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%29,27.24609375,13.0,0.0,163.12,15.0089232599643,0.3125,32.0,0.0,3.0,119.8474,10.2083333333333,0.0,14.0,0.0,32.0,3.0,0.0,424.308992385864,0.0,3.0,10.0,0.0,0.0,11.0,12.0,146.0,1.0,4.1805,31.0,0.0,11.0,2.0,0.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,14.409972299169,7.0,0.0,62.68,5.17479191438763,0.157894736842105,19.0,0.0,0.0,72.5092,2.65927977839335,4.0,8.0,0.0,19.0,0.0,0.0,339.993993759155,0.0,0.0,3.0,0.0,0.0,4.0,0.0,96.0,1.0,3.4588,18.0,1.0,4.0,0.0,0.0
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\ No newline at end of file
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+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.0,2.0,185.96,22.0,0.0,0.0,4.0,0.0,13.0,4.0,2.0,20.0454545454545,0.0,10.7142857142857,12.0,10.0,92.7496,7.90842872008325,22.0,22.0,10.0,328.28999710083,6.0,6.0,2.642,0.0,100.0,0.272727272727273
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,99.79,13.0,0.0,0.0,1.0,0.0,8.0,1.0,1.0,14.0,0.0,7.3125,7.0,7.0,56.7168,5.48096885813149,14.0,13.0,7.0,206.161997795105,0.0,5.0,0.3115,0.0,58.0,0.384615384615385
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index 74e43c0..b2e3ec9 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
diff --git a/cv/data/csv/MOU_all_pc.csv b/cv/data/csv/MOU_all_pc.csv
index b08e08d..4a377e8 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 7003c59..2697763 100644
--- a/cv/data/csv/MOU_constitutional.csv
+++ b/cv/data/csv/MOU_constitutional.csv
@@ -1,402 +1,402 @@
-SMILES,nAtom,nAromBond,LipinskiFailures,nAtomLC,ALogP,nRotB,nAtomLAC,MLogP,nHBDon,XLogP,nAtomP,naAromAtom,ALogp2,AMR,nB
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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 bea673c..a32292e 100644
--- a/cv/data/csv/MOU_electronic_cpsa.csv
+++ b/cv/data/csv/MOU_electronic_cpsa.csv
@@ -1,402 +1,402 @@
-SMILES,WNSA-1,WPSA-1,DPSA-2,PPSA-3,TPSA,WNSA-2,WPSA-2,WNSA-3,WPSA-3,DPSA-3,bpol,THSA,RNCG,FNSA-1,apol,RPSA,RNCS,FNSA-2,PNSA-1,RPCG,FNSA-3,PNSA-2,nHBAcc,RPCS,PNSA-3,RHSA,FPSA-1,nHBDon,FPSA-2,PPSA-1,FPSA-3,DPSA-1,PPSA-2
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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 664ae57..52a5109 100644
--- a/cv/data/csv/MOU_joelib.csv
+++ b/cv/data/csv/MOU_joelib.csv
@@ -1,402 +1,402 @@
-SMILES,SO2Groups,NumberOfAtoms,BasicGroups,KierShape2,GraphShapeCoefficient,GeometricalDiameter,AromaticOHGroups,KierShape3,HBD1,TopologicalDiameter,HBD2,AliphaticOHGroups,NumberOfHal,HeavyBonds,AcidicGroups,NumberOfBonds,NO2Groups,HydrophobicGroups,HBA1,ZagrebIndex1,MolarRefractivity,LogP,HeteroCycles,HBA2,MolecularWeight,GeometricalRadius,OSOGroups,AromaticBonds,RotatableBonds,PolarSurfaceArea,TopologicalRadius,KierShape1,FractionRotatableBonds
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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 1da32ee..2b00c3e 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 e40a409..ca84613 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 bab7f59..c9b2ea4 100644
--- a/cv/data/csv/RAT_constitutional.csv
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -1,512 +1,512 @@
-SMILES,nB,nAtom,nAtomLC,nAromBond,ALogP,ALogp2,LipinskiFailures,nAtomLAC,nAtomP,nRotB,MLogP,nHBDon,XLogP,naAromAtom,AMR
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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_electronic_cpsa.csv b/cv/data/csv/RAT_electronic_cpsa.csv
index 3d82b60..e43f6a3 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,THSA,WNSA-1,WPSA-1,nHBAcc,apol,RNCG,WNSA-2,WPSA-2,bpol,WNSA-3,WPSA-3,nHBDon,RPSA,RNCS,PNSA-1,RPCG,FNSA-1,PNSA-2,RPCS,FNSA-2,PNSA-3,RHSA,FNSA-3,PPSA-1,TPSA,FPSA-1,DPSA-1,PPSA-2,FPSA-2,DPSA-2,PPSA-3,FPSA-3,DPSA-3
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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 047bc66..9d85b7e 100644
--- a/cv/data/csv/RAT_joelib.csv
+++ b/cv/data/csv/RAT_joelib.csv
@@ -1,512 +1,512 @@
-SMILES,NumberOfBonds,HeteroCycles,HBA2,NumberOfHal,ZagrebIndex1,LogP,GeometricalRadius,AliphaticOHGroups,SO2Groups,FractionRotatableBonds,OSOGroups,HydrophobicGroups,AromaticBonds,MolarRefractivity,KierShape1,PolarSurfaceArea,MolecularWeight,KierShape2,KierShape3,HeavyBonds,HBD1,BasicGroups,AromaticOHGroups,AcidicGroups,GeometricalDiameter,NO2Groups,HBD2,TopologicalRadius,NumberOfAtoms,GraphShapeCoefficient,HBA1,TopologicalDiameter,RotatableBonds
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-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,21.0,2.0,4.0,0.0,98.0,0.2002,0.0,0.0,0.0,0.238095238095238,0.0,0.0,10.0,72.6864,16.3718820861678,117.58,266.1519947052,7.85204081632653,5.37890625,21.0,2.0,1.0,0.0,0.0,0.0,1.0,2.0,1.0,20.0,12.0,4.0,13.0,5.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,18.0,0.0,0.0,5.0,88.0,6.6206,0.0,0.0,0.0,0.0555555555555556,0.0,0.0,12.0,76.928,13.4320987654321,0.0,321.396991729736,5.32544378698225,2.56,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.0,7.0,0.0,8.0,1.0
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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%29,18.0,1.0,5.0,0.0,88.0,1.2522,0.0,2.0,0.0,0.111111111111111,0.0,1.0,6.0,58.317,13.4320987654321,82.25,220.142994880676,5.32544378698225,2.29072315558802,18.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,17.0,7.0,5.0,8.0,2.0
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,19.0,2.0,6.0,0.0,90.0,2.2374,0.0,1.0,0.0,0.210526315789474,0.0,0.0,10.0,60.2638,14.409972299169,130.47,244.121994972229,6.43786982248521,3.99583766909469,19.0,1.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,18.0,10.0,6.0,11.0,4.0
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,13.0,1.0,5.0,0.0,64.0,0.7106,0.0,2.0,0.0,0.153846153846154,0.0,4.0,0.0,42.921,11.0769230769231,82.25,172.098996162415,4.02216066481994,1.77514792899408,13.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,13.0,5.0,5.0,6.0,2.0
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,8.0,1.0,3.0,0.0,34.0,0.0539,0.0,0.0,0.0,0.125,0.0,0.0,0.0,26.4268,6.125,49.28,106.063998222351,3.11111111111111,1.8,8.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,4.0,3.0,5.0,1.0
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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 c3a1e40..2c3a260 100644
--- a/cv/data/csv/RAT_topological.csv
+++ b/cv/data/csv/RAT_topological.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/datasets.yaml b/cv/data/datasets.yaml
index 7700861..eddb27b 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/83",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/87",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/96",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/115"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46234",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46235",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/46237",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46239",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46236"
   },
   
   "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/99",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/112",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/109",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/107",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/90",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/3409"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46273",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46361",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/49540",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46365",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46240"
   },
 
   "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/97",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/102",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/108",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/103",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/2273"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46264",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46289",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/46366",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46363",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46242"
   },
 
   "LOAEL": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/98",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/114",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/110",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/111",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/92",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/1582"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/46270",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/46350",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/46364",
+    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49285",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/46362",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/46241"
   }
 
 }