20 files changed, 8933 insertions, 8933 deletions

diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index 65b01bc..a9d47c5 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..8d178f9 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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+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,28.2429008483887,0.0530203767120838,0.526972889900208,11.5163097381592,0.216230019927025,6.46722555160522,274.155914306641,1.0,16.3275508880615,95.4121017456055
\ No newline at end of file
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index 04a37a9..72f23d4 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
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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 83637c7..b72e709 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..fd8c5aa 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..9570919 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
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index bdcdf24..a60dfb3 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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+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,471.817016601562,306.299438476562,0.0220382288098335,244.913269042969,72.3788146972656,12.4138450622559,611.252319335938,13.0283651351929,43.7766532897949,-6.64327430725098,24.207612991333,6.99255561828613,0.296367108821869,35.4093475341797,0.0231291819363832,2.05940842628479,0.228114157915115,550.258483886719,0.202039510011673,-0.247538730502129,128.493713378906,0.0890401378273964,-139.435317993164,0.976870834827423,-0.0209374092519283,2.0,-11.7937669754028,0.771885812282562,434.793151855469,0.837614119052887
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,705.994506835938,163.39079284668,0.021852795034647,288.765411376953,177.228698730469,14.9175405502319,1139.29602050781,22.3737277984619,54.6950302124023,-20.028018951416,44.256706237793,10.183274269104,0.161645844578743,31.6229686737061,0.0327754095196724,1.07721662521362,0.38032391667366,660.263916015625,0.174224615097046,-0.634746074676514,259.623413085938,0.0328747741878033,-433.301544189453,0.967224597930908,-0.0429791249334812,1.0,-29.3391666412354,0.619676113128662,423.014221191406,1.03421568870544
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,86.6607131958008,41.5971755981445,0.0215050131082535,61.7365188598633,47.9593811035156,7.12253999710083,153.982208251953,0.0,19.8279304504395,-8.27629375457764,32.1110687255859,2.35901165008545,0.373046219348907,11.7720699310303,0.0,26.8394298553467,0.437203049659729,331.203704833984,0.107733801007271,-0.203263074159622,144.803268432617,2.25221109390259,-67.3214874267578,1.0,-0.0754476115107536,0.0,-24.9885292053223,0.562796950340271,186.400451660156,0.261653810739517
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index 64a480e..6c01d34 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
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,11.0769230769231,7.0,0.0,69.19,5.671875,0.153846153846154,13.0,0.0,0.0,50.1564,3.7037037037037,1.0,8.0,0.0,13.0,2.0,0.0,189.56499671936,0.0,2.0,2.0,0.0,0.0,3.0,6.0,58.0,1.0,0.2324,13.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,11.0769230769231,7.0,0.0,49.36,5.0242214532872,0.230769230769231,13.0,0.0,0.0,47.6505,3.7037037037037,2.0,8.0,0.0,13.0,0.0,0.0,214.99099445343,0.0,1.0,3.0,0.0,0.0,2.0,6.0,60.0,1.0,1.1221,13.0,0.0,3.0,0.0,1.0
-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%2C1H3,18.7810650887574,9.0,0.0,85.62,6.622248661511,0.192307692307692,26.0,0.0,0.0,76.5085,3.75887573964497,3.0,10.0,0.0,26.0,0.0,0.0,347.228992462158,0.0,0.0,5.0,2.0,0.0,4.0,11.0,134.0,1.0,4.2861,24.0,1.0,5.0,0.0,0.0
-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%2C1H3,24.2711058263971,10.0,0.0,94.88,9.87128177393186,0.241379310344828,29.0,2.0,0.0,97.222,5.79561042524005,5.0,11.0,0.0,29.0,0.0,0.0,409.637989044189,0.0,0.0,7.0,0.0,0.0,5.0,12.0,144.0,1.0,6.3872,28.0,0.0,1.0,0.0,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,9.09090909090909,7.0,0.0,9.23,4.79289940828402,0.181818181818182,11.0,0.0,0.0,47.702,2.84444444444444,0.0,8.0,0.0,11.0,0.0,0.0,136.108996391296,0.0,0.0,2.0,0.0,0.0,1.0,6.0,48.0,1.0,2.7283,11.0,0.0,1.0,0.0,0.0
-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%2C1-4H3,26.0357142857143,16.0,0.0,52.6,15.7889273356401,0.571428571428571,28.0,0.0,0.0,113.619,10.0535395597858,0.0,17.0,0.0,28.0,0.0,0.0,352.259990692139,12.0,0.0,16.0,0.0,0.0,4.0,6.0,124.0,1.0,6.43300000000001,28.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,19.3263888888889,9.0,0.0,37.95,7.92,0.208333333333333,24.0,0.0,0.0,83.921,4.15879017013232,5.0,10.0,0.0,24.0,0.0,0.0,396.528990745544,0.0,0.0,5.0,0.0,0.0,2.0,11.0,118.0,1.0,5.45548,23.0,1.0,3.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,2.0,0.0,40.46,1.85185185185185,0.166666666666667,6.0,0.0,2.0,27.4046,2.66666666666667,3.0,3.0,0.0,6.0,2.0,0.0,162.378995895386,0.0,2.0,1.0,0.0,0.0,2.0,0.0,30.0,1.0,1.5911,7.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,22.2908093278464,13.0,0.0,147.5,10.518626734843,0.259259259259259,27.0,0.0,1.0,93.1855,6.84297520661157,1.0,14.0,0.0,27.0,2.0,0.0,385.703993797302,0.0,2.0,7.0,2.0,0.0,9.0,12.0,128.0,1.0,2.0237,26.0,1.0,9.0,1.0,0.0
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,18.7810650887574,15.0,0.0,37.64,9.62975778546713,0.230769230769231,26.0,0.0,0.0,88.3976,5.76190476190476,1.0,16.0,0.0,26.0,1.0,0.0,305.226992607117,0.0,1.0,6.0,0.0,0.0,3.0,12.0,120.0,1.0,3.2229,24.0,2.0,3.0,1.0,0.0
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,16.0555555555556,9.0,0.0,115.41,7.55555555555556,0.388888888888889,18.0,1.0,0.0,73.655,5.26748971193416,0.0,10.0,0.0,18.0,0.0,0.0,277.152997016907,0.0,0.0,7.0,0.0,0.0,6.0,6.0,84.0,1.0,4.4449,18.0,0.0,4.0,0.0,0.0
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,23.280612244898,12.0,0.0,26.3,8.02469135802469,0.214285714285714,28.0,0.0,0.0,81.559,4.30221200804367,8.0,13.0,0.0,28.0,0.0,0.0,404.623987197876,3.0,0.0,6.0,0.0,0.0,2.0,6.0,146.0,1.0,5.5518,27.0,0.0,2.0,0.0,0.0
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,13.9591836734694,6.0,0.0,62.13,5.080078125,0.0476190476190476,21.0,0.0,0.0,66.215,2.27555555555556,1.0,7.0,0.0,21.0,0.0,0.0,249.155993461609,0.0,1.0,1.0,0.0,0.0,2.0,11.0,106.0,1.0,1.0113,19.0,2.0,4.0,0.0,1.0
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,15.39,7.0,0.0,94.48,5.78,0.15,20.0,0.0,0.0,61.8141,2.88,0.0,8.0,0.0,20.0,1.0,0.0,246.160994529724,2.0,2.0,3.0,0.0,0.0,5.0,6.0,100.0,1.0,-0.499399999999999,19.0,2.0,6.0,1.0,1.0
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,8.32,5.0,0.0,58.43,3.0,0.0,15.0,0.0,0.0,53.107,1.171875,0.0,6.0,0.0,15.0,0.0,0.0,182.18699836731,0.0,0.0,0.0,0.0,0.0,2.0,14.0,74.0,1.0,2.2524,13.0,2.0,4.0,0.0,0.0
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,6.0,3.0,0.0,69.67,3.2,0.4,5.0,0.0,0.0,21.6245,3.0,0.0,4.0,0.0,5.0,0.0,0.0,102.992999076843,0.0,0.0,2.0,0.0,0.0,4.0,0.0,20.0,1.0,0.9366,6.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,17.3553719008264,9.0,0.0,46.53,7.51300728407908,0.227272727272727,22.0,0.0,1.0,82.5358,3.85484830458061,2.0,10.0,0.0,22.0,1.0,0.0,311.078991889954,0.0,1.0,5.0,0.0,0.0,3.0,12.0,106.0,1.0,3.7924,21.0,0.0,3.0,0.0,0.0
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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/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index 74e43c0..e3ad93d 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..fbd5664 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..5c98843 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..0d3f427 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 664ae57..f586d22 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..3f99c3d 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..54060c2 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 bab7f59..064f53e 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..e936306 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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-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%29,473.638549804688,118.833610534668,176.053115844727,5.0,38.069896697998,0.156257629394531,-223.859771728516,331.650390625,24.7861042022705,-15.903468132019,12.6430549621582,2.0,0.127793252468109,3.16842842102051,218.832427978516,0.12481415271759,0.402980536222458,-412.238403320312,1.02841210365295,-0.759138166904449,-29.2862815856934,0.872206747531891,-0.0539307706058025,324.202301025391,69.3961791992188,0.597019493579865,105.369895935059,610.735107421875,1.12467038631439,1022.97351074219,23.2822227478027,0.042874276638031,52.5685043334961
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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..689f4fc 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
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-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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-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,15.0,1.0,5.0,0.0,70.0,1.6779,0.0,0.0,0.0,0.133333333333333,0.0,0.0,11.0,59.7725,10.5155555555556,105.2,196.193998336792,4.68,2.5344,15.0,3.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,14.0,8.0,4.0,9.0,2.0
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,26.0,2.0,5.0,0.0,126.0,3.7654,0.0,0.0,0.0,0.192307692307692,0.0,0.0,16.0,93.1562,18.7810650887574,96.31,326.271994590759,8.13148283418554,4.0656,26.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,24.0,12.0,5.0,13.0,5.0
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,2.0,0.0,0.0,2.0,6.0,1.1522,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.828,3.0,0.0,66.4619979858398,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,2.0,0.0
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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 c3a1e40..972650c 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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+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.63245552778244,16.3718814849854,35.1815376281738,69.3899993896484,-0.52638852596283,0.81029486656189,0.47345107793808,7.85204076766968,4.76470565795898,-0.378824293613434,41.8908805847168,0.213353931903839,3.0,1301.07995605469,6.0,42.8579940795898,0.0,0.0,1.0,0.253436774015427,1.46423423290253,0.333333343267441,7.14792346954346,0.0735306888818741,0.244929805397987,0.0833333358168602,0.0750136449933052,5.09195375442505,1.41421353816986,0.564009070396423
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,11.1111106872559,19.0978755950928,43.5200004577637,-0.286281794309616,0.988411009311676,-0.177387833595276,5.10416650772095,3.76923084259033,0.11322183907032,20.5414905548096,0.119487747550011,4.0,784.039978027344,6.0,17.1028366088867,0.0,2.0,0.0,0.25,0.81649661064148,1.53261888027191,7.43807697296143,0.0758903026580811,0.353553384542465,0.0,0.0782360136508942,10.8086843490601,0.0,0.666455984115601
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+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,1.33333337306976,3.77446913719177,12.5299997329712,-0.0908664390444756,0.484106153249741,0.0,0.222222223877907,0.0,0.0,0.0,0.0,1.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.181732878088951
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,6.0,12.4877414703369,44.4500007629395,-0.0777033120393753,0.45751953125,0.0275007374584675,5.0,5.33333349227905,-0.00359480432234704,4.83597040176392,-0.000386507163057104,1.0,70.0199966430664,1.0,3.66978526115417,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.10820547491312
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\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index 7700861..5a928df 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/83",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/87",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/96",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/19602",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19606",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19603",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/84",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19604",
     "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/99",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/112",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/109",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/19608",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19612",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19609",
     "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"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19610",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/19613"
   },
 
   "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",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/19620",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19624",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19621",
     "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"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19622",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/19625"
   },
 
   "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",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/19614",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19618",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19615",
     "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"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19616",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/19619"
   }
 
 }