diff --git "a/README.md" "b/README.md"
--- "a/README.md"
+++ "b/README.md"
@@ -101,15 +101,7 @@ dataset_info:
       num_bytes: 218640
       num_examples: 1951
 - config_name: B3DB_classification_extended
-  splits:
-    - name: train
-      num_bytes: 76221824
-      num_examples: 5856
-    - name: test
-      num_bytes: 25394344
-      num_examples: 1951
-- config_name: B3DB_regression
-  features:    
+  features:
     - name: "NO."
       dtype: int64
     - name: "compound_name"
@@ -119,31 +111,6549 @@ dataset_info:
     - name: "SMILES"
       dtype: string
     - name: "CID"
-      dtype: string
+      dtype: float64
     - name: "logBB"
       dtype: float64
+    - name: "BBB+/BBB-"
+      dtype: string
     - name: "Inchi"
       dtype: string
+    - name: "threshold"
+      dtype: float64
     - name: "reference"
       dtype: string
-    - name: "smiles_result"
-      dtype: string
     - name: "group"
       dtype: string
     - name: "comments"
+      dtype: string
+    - name: "ABC"
       dtype: float64
-    - name: "ClusterNo"
+    - name: "ABCGG"
+      dtype: float64
+    - name: "nAcid"
+      dtype: int64
+    - name: "nBase"
+      dtype: int64
+    - name: "SpAbs_A"
+      dtype: float64
+    - name: "SpMax_A"
+      dtype: float64
+    - name: "SpDiam_A"
+      dtype: float64
+    - name: "SpAD_A"
+      dtype: float64
+    - name: "SpMAD_A"
+      dtype: float64
+    - name: "LogEE_A"
+      dtype: float64
+    - name: "VE1_A"
+      dtype: float64
+    - name: "VE2_A"
+      dtype: float64
+    - name: "VE3_A"
+      dtype: float64
+    - name: "VR1_A"
+      dtype: float64
+    - name: "VR2_A"
+      dtype: float64
+    - name: "VR3_A"
+      dtype: float64
+    - name: "nAromAtom"
+      dtype: int64
+    - name: "nAromBond"
+      dtype: int64
+    - name: "nAtom"
+      dtype: int64
+    - name: "nHeavyAtom"
+      dtype: int64
+    - name: "nSpiro"
+      dtype: int64
+    - name: "nBridgehead"
+      dtype: int64
+    - name: "nHetero"
+      dtype: int64
+    - name: "nH"
+      dtype: int64
+    - name: "nB"
+      dtype: int64
+    - name: "nC"
+      dtype: int64
+    - name: "nN"
+      dtype: int64
+    - name: "nO"
+      dtype: int64
+    - name: "nS"
+      dtype: int64
+    - name: "nP"
+      dtype: int64
+    - name: "nF"
+      dtype: int64
+    - name: "nCl"
+      dtype: int64
+    - name: "nBr"
+      dtype: int64
+    - name: "nI"
+      dtype: int64
+    - name: "nX"
+      dtype: int64
+    - name: "ATS0dv"
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+    - name: "SpAbs_Dzpe"
+      dtype: float64
+    - name: "SpMax_Dzpe"
+      dtype: float64
+    - name: "SpDiam_Dzpe"
+      dtype: float64
+    - name: "SpAD_Dzpe"
+      dtype: float64
+    - name: "SpMAD_Dzpe"
+      dtype: float64
+    - name: "LogEE_Dzpe"
+      dtype: float64
+    - name: "SM1_Dzpe"
+      dtype: float64
+    - name: "VE1_Dzpe"
+      dtype: float64
+    - name: "VE2_Dzpe"
+      dtype: float64
+    - name: "VE3_Dzpe"
+      dtype: float64
+    - name: "VR1_Dzpe"
+      dtype: float64
+    - name: "VR2_Dzpe"
+      dtype: float64
+    - name: "VR3_Dzpe"
+      dtype: float64
+    - name: "SpAbs_Dzare"
+      dtype: float64
+    - name: "SpMax_Dzare"
+      dtype: float64
+    - name: "SpDiam_Dzare"
+      dtype: float64
+    - name: "SpAD_Dzare"
+      dtype: float64
+    - name: "SpMAD_Dzare"
+      dtype: float64
+    - name: "LogEE_Dzare"
+      dtype: float64
+    - name: "SM1_Dzare"
+      dtype: float64
+    - name: "VE1_Dzare"
+      dtype: float64
+    - name: "VE2_Dzare"
+      dtype: float64
+    - name: "VE3_Dzare"
+      dtype: float64
+    - name: "VR1_Dzare"
+      dtype: float64
+    - name: "VR2_Dzare"
+      dtype: float64
+    - name: "VR3_Dzare"
+      dtype: float64
+    - name: "SpAbs_Dzp"
+      dtype: float64
+    - name: "SpMax_Dzp"
+      dtype: float64
+    - name: "SpDiam_Dzp"
+      dtype: float64
+    - name: "SpAD_Dzp"
+      dtype: float64
+    - name: "SpMAD_Dzp"
+      dtype: float64
+    - name: "LogEE_Dzp"
+      dtype: float64
+    - name: "SM1_Dzp"
+      dtype: float64
+    - name: "VE1_Dzp"
+      dtype: float64
+    - name: "VE2_Dzp"
+      dtype: float64
+    - name: "VE3_Dzp"
+      dtype: float64
+    - name: "VR1_Dzp"
+      dtype: float64
+    - name: "VR2_Dzp"
+      dtype: float64
+    - name: "VR3_Dzp"
+      dtype: float64
+    - name: "SpAbs_Dzi"
+      dtype: float64
+    - name: "SpMax_Dzi"
+      dtype: float64
+    - name: "SpDiam_Dzi"
+      dtype: float64
+    - name: "SpAD_Dzi"
+      dtype: float64
+    - name: "SpMAD_Dzi"
+      dtype: float64
+    - name: "LogEE_Dzi"
+      dtype: float64
+    - name: "SM1_Dzi"
+      dtype: float64
+    - name: "VE1_Dzi"
+      dtype: float64
+    - name: "VE2_Dzi"
+      dtype: float64
+    - name: "VE3_Dzi"
+      dtype: float64
+    - name: "VR1_Dzi"
+      dtype: float64
+    - name: "VR2_Dzi"
+      dtype: float64
+    - name: "VR3_Dzi"
+      dtype: float64
+    - name: "BertzCT"
+      dtype: float64
+    - name: "nBonds"
+      dtype: int64
+    - name: "nBondsO"
+      dtype: int64
+    - name: "nBondsS"
+      dtype: int64
+    - name: "nBondsD"
+      dtype: int64
+    - name: "nBondsT"
+      dtype: int64
+    - name: "nBondsA"
+      dtype: int64
+    - name: "nBondsM"
+      dtype: int64
+    - name: "nBondsKS"
+      dtype: int64
+    - name: "nBondsKD"
+      dtype: int64
+    - name: "RNCG"
+      dtype: float64
+    - name: "RPCG"
+      dtype: float64
+    - name: "C1SP1"
+      dtype: int64
+    - name: "C2SP1"
+      dtype: int64
+    - name: "C1SP2"
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+    - name: "C2SP2"
+      dtype: int64
+    - name: "C3SP2"
+      dtype: int64
+    - name: "C1SP3"
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+    - name: "C2SP3"
+      dtype: int64
+    - name: "C3SP3"
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+    - name: "C4SP3"
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+    - name: "HybRatio"
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+    - name: "FCSP3"
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+    - name: "Xch-3d"
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+    - name: "Xch-4d"
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+    - name: "Xch-5d"
+      dtype: float64
+    - name: "Xch-6d"
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+    - name: "Xch-7d"
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+    - name: "Xch-3dv"
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+    - name: "Xch-4dv"
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+    - name: "Xch-5dv"
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+    - name: "Xch-6dv"
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+    - name: "Xch-7dv"
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+    - name: "Xc-4dv"
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+    - name: "Xc-5dv"
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+    - name: "Xc-6dv"
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+    - name: "AXp-2dv"
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+    - name: "AXp-6dv"
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+    - name: "AXp-7dv"
+      dtype: float64
+    - name: "SZ"
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+    - name: "Sm"
+      dtype: float64
+    - name: "Sv"
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+    - name: "Sse"
+      dtype: float64
+    - name: "Spe"
+      dtype: float64
+    - name: "Sare"
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+    - name: "Sp"
+      dtype: float64
+    - name: "Si"
+      dtype: float64
+    - name: "MZ"
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+    - name: "Mm"
+      dtype: float64
+    - name: "Mv"
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+    - name: "Mse"
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+    - name: "Mpe"
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+    - name: "Mare"
+      dtype: float64
+    - name: "Mp"
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+    - name: "Mi"
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+    - name: "SpAbs_Dt"
+      dtype: float64
+    - name: "SpMax_Dt"
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+    - name: "SpDiam_Dt"
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+    - name: "SpAD_Dt"
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+    - name: "SpMAD_D"
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+    - name: "VE2_D"
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+    - name: "VR3_D"
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+    - name: "NdCH2"
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+    - name: "NssCH2"
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+      dtype: int64
+    - name: "NdsCH"
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+    - name: "NaaCH"
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+    - name: "NsssCH"
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+    - name: "NddC"
+      dtype: int64
+    - name: "NtsC"
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+    - name: "NdssC"
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+    - name: "NssssC"
+      dtype: int64
+    - name: "NsNH3"
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+    - name: "NsNH2"
+      dtype: int64
+    - name: "NssNH2"
+      dtype: int64
+    - name: "NdNH"
+      dtype: int64
+    - name: "NssNH"
+      dtype: int64
+    - name: "NaaNH"
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+    - name: "NtN"
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+    - name: "NsssNH"
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+    - name: "NdsN"
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+    - name: "NaaN"
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+    - name: "NsssN"
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+    - name: "NaasN"
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+    - name: "NssssN"
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+    - name: "NsOH"
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+    - name: "NdO"
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+    - name: "NssO"
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+    - name: "NaaO"
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+    - name: "NsF"
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+    - name: "NsSiH3"
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+    - name: "NssSiH2"
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+    - name: "NsssSiH"
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+    - name: "StN"
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+    - name: "MAXssBe"
+      dtype: float64
+    - name: "MAXssssBe"
+      dtype: float64
+    - name: "MAXssBH"
+      dtype: float64
+    - name: "MAXsssB"
+      dtype: float64
+    - name: "MAXssssB"
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+    - name: "MAXssCH2"
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+    - name: "n6aHRing"
+      dtype: int64
+    - name: "n7aHRing"
+      dtype: int64
+    - name: "n8aHRing"
+      dtype: int64
+    - name: "n9aHRing"
+      dtype: int64
+    - name: "n10aHRing"
+      dtype: int64
+    - name: "n11aHRing"
+      dtype: int64
+    - name: "n12aHRing"
+      dtype: int64
+    - name: "nG12aHRing"
+      dtype: int64
+    - name: "nARing"
+      dtype: int64
+    - name: "n3ARing"
+      dtype: int64
+    - name: "n4ARing"
+      dtype: int64
+    - name: "n5ARing"
+      dtype: int64
+    - name: "n6ARing"
+      dtype: int64
+    - name: "n7ARing"
+      dtype: int64
+    - name: "n8ARing"
+      dtype: int64
+    - name: "n9ARing"
+      dtype: int64
+    - name: "n10ARing"
+      dtype: int64
+    - name: "n11ARing"
+      dtype: int64
+    - name: "n12ARing"
+      dtype: int64
+    - name: "nG12ARing"
+      dtype: int64
+    - name: "nAHRing"
+      dtype: int64
+    - name: "n3AHRing"
+      dtype: int64
+    - name: "n4AHRing"
+      dtype: int64
+    - name: "n5AHRing"
+      dtype: int64
+    - name: "n6AHRing"
+      dtype: int64
+    - name: "n7AHRing"
+      dtype: int64
+    - name: "n8AHRing"
+      dtype: int64
+    - name: "n9AHRing"
+      dtype: int64
+    - name: "n10AHRing"
+      dtype: int64
+    - name: "n11AHRing"
+      dtype: int64
+    - name: "n12AHRing"
+      dtype: int64
+    - name: "nG12AHRing"
+      dtype: int64
+    - name: "nFRing"
+      dtype: int64
+    - name: "n4FRing"
+      dtype: int64
+    - name: "n5FRing"
+      dtype: int64
+    - name: "n6FRing"
+      dtype: int64
+    - name: "n7FRing"
+      dtype: int64
+    - name: "n8FRing"
+      dtype: int64
+    - name: "n9FRing"
+      dtype: int64
+    - name: "n10FRing"
+      dtype: int64
+    - name: "n11FRing"
+      dtype: int64
+    - name: "n12FRing"
+      dtype: int64
+    - name: "nG12FRing"
+      dtype: int64
+    - name: "nFHRing"
+      dtype: int64
+    - name: "n4FHRing"
+      dtype: int64
+    - name: "n5FHRing"
+      dtype: int64
+    - name: "n6FHRing"
+      dtype: int64
+    - name: "n7FHRing"
+      dtype: int64
+    - name: "n8FHRing"
+      dtype: int64
+    - name: "n9FHRing"
+      dtype: int64
+    - name: "n10FHRing"
+      dtype: int64
+    - name: "n11FHRing"
+      dtype: int64
+    - name: "n12FHRing"
+      dtype: int64
+    - name: "nG12FHRing"
+      dtype: int64
+    - name: "nFaRing"
+      dtype: int64
+    - name: "n4FaRing"
+      dtype: int64
+    - name: "n5FaRing"
+      dtype: int64
+    - name: "n6FaRing"
+      dtype: int64
+    - name: "n7FaRing"
+      dtype: int64
+    - name: "n8FaRing"
+      dtype: int64
+    - name: "n9FaRing"
+      dtype: int64
+    - name: "n10FaRing"
+      dtype: int64
+    - name: "n11FaRing"
+      dtype: int64
+    - name: "n12FaRing"
+      dtype: int64
+    - name: "nG12FaRing"
+      dtype: int64
+    - name: "nFaHRing"
+      dtype: int64
+    - name: "n4FaHRing"
+      dtype: int64
+    - name: "n5FaHRing"
+      dtype: int64
+    - name: "n6FaHRing"
+      dtype: int64
+    - name: "n7FaHRing"
+      dtype: int64
+    - name: "n8FaHRing"
+      dtype: int64
+    - name: "n9FaHRing"
+      dtype: int64
+    - name: "n10FaHRing"
+      dtype: int64
+    - name: "n11FaHRing"
+      dtype: int64
+    - name: "n12FaHRing"
+      dtype: int64
+    - name: "nG12FaHRing"
+      dtype: int64
+    - name: "nFARing"
+      dtype: int64
+    - name: "n4FARing"
+      dtype: int64
+    - name: "n5FARing"
+      dtype: int64
+    - name: "n6FARing"
+      dtype: int64
+    - name: "n7FARing"
+      dtype: int64
+    - name: "n8FARing"
+      dtype: int64
+    - name: "n9FARing"
+      dtype: int64
+    - name: "n10FARing"
+      dtype: int64
+    - name: "n11FARing"
+      dtype: int64
+    - name: "n12FARing"
+      dtype: int64
+    - name: "nG12FARing"
+      dtype: int64
+    - name: "nFAHRing"
+      dtype: int64
+    - name: "n4FAHRing"
+      dtype: int64
+    - name: "n5FAHRing"
+      dtype: int64
+    - name: "n6FAHRing"
+      dtype: int64
+    - name: "n7FAHRing"
+      dtype: int64
+    - name: "n8FAHRing"
+      dtype: int64
+    - name: "n9FAHRing"
+      dtype: int64
+    - name: "n10FAHRing"
+      dtype: int64
+    - name: "n11FAHRing"
+      dtype: int64
+    - name: "n12FAHRing"
+      dtype: int64
+    - name: "nG12FAHRing"
+      dtype: int64
+    - name: "nRot"
+      dtype: int64
+    - name: "RotRatio"
+      dtype: float64
+    - name: "SLogP"
+      dtype: float64
+    - name: "SMR"
+      dtype: float64
+    - name: "TopoPSA(NO)"
+      dtype: float64
+    - name: "TopoPSA"
+      dtype: float64
+    - name: "GGI1"
+      dtype: float64
+    - name: "GGI2"
+      dtype: float64
+    - name: "GGI3"
+      dtype: float64
+    - name: "GGI4"
+      dtype: float64
+    - name: "GGI5"
+      dtype: float64
+    - name: "GGI6"
+      dtype: float64
+    - name: "GGI7"
+      dtype: float64
+    - name: "GGI8"
+      dtype: float64
+    - name: "GGI9"
+      dtype: float64
+    - name: "GGI10"
+      dtype: float64
+    - name: "JGI1"
+      dtype: float64
+    - name: "JGI2"
+      dtype: float64
+    - name: "JGI3"
+      dtype: float64
+    - name: "JGI4"
+      dtype: float64
+    - name: "JGI5"
+      dtype: float64
+    - name: "JGI6"
+      dtype: float64
+    - name: "JGI7"
+      dtype: float64
+    - name: "JGI8"
+      dtype: float64
+    - name: "JGI9"
+      dtype: float64
+    - name: "JGI10"
+      dtype: float64
+    - name: "JGT10"
+      dtype: float64
+    - name: "Diameter"
+      dtype: int64
+    - name: "Radius"
+      dtype: int64
+    - name: "TopoShapeIndex"
+      dtype: float64
+    - name: "PetitjeanIndex"
+      dtype: float64
+    - name: "Vabc"
+      dtype: float64
+    - name: "VAdjMat"
+      dtype: float64
+    - name: "MWC01"
+      dtype: int64
+    - name: "MWC02"
+      dtype: float64
+    - name: "MWC03"
+      dtype: float64
+    - name: "MWC04"
+      dtype: float64
+    - name: "MWC05"
+      dtype: float64
+    - name: "MWC06"
+      dtype: float64
+    - name: "MWC07"
+      dtype: float64
+    - name: "MWC08"
+      dtype: float64
+    - name: "MWC09"
+      dtype: float64
+    - name: "MWC10"
+      dtype: float64
+    - name: "TMWC10"
+      dtype: float64
+    - name: "SRW02"
+      dtype: float64
+    - name: "SRW03"
+      dtype: float64
+    - name: "SRW04"
+      dtype: float64
+    - name: "SRW05"
+      dtype: float64
+    - name: "SRW06"
+      dtype: float64
+    - name: "SRW07"
+      dtype: float64
+    - name: "SRW08"
+      dtype: float64
+    - name: "SRW09"
+      dtype: float64
+    - name: "SRW10"
+      dtype: float64
+    - name: "TSRW10"
+      dtype: float64
+    - name: "MW"
+      dtype: float64
+    - name: "AMW"
+      dtype: float64
+    - name: "WPath"
+      dtype: int64
+    - name: "WPol"
+      dtype: int64
+    - name: "Zagreb1"
+      dtype: int64
+    - name: "Zagreb2"
+      dtype: int64
+    - name: "mZagreb1"
+      dtype: float64
+    - name: "mZagreb2"
+      dtype: float64
+    - name: "ClusterNo"
+      dtype: int64
+    - name: "MolCount"
+      dtype: int64
+  splits:
+    - name: train
+      num_bytes: 58116568
+      num_examples: 4465
+    - name: test
+      num_bytes: 25394344
+      num_examples: 1951
+- config_name: B3DB_regression
+  features:    
+    - name: "NO."
+      dtype: int64
+    - name: "compound_name"
+      dtype: string
+    - name: "IUPAC_name"
+      dtype: string
+    - name: "SMILES"
+      dtype: string
+    - name: "CID"
+      dtype: string
+    - name: "logBB"
+      dtype: float64
+    - name: "Inchi"
+      dtype: string
+    - name: "reference"
+      dtype: string
+    - name: "smiles_result"
+      dtype: string
+    - name: "group"
+      dtype: string
+    - name: "comments"
+      dtype: float64
+    - name: "ClusterNo"
+      dtype: int64
+    - name: "MolCount"
+      dtype: int64      
+  splits:
+    - name: train
+      num_bytes: 82808
+      num_examples: 795
+    - name: test
+      num_bytes: 27480
+      num_examples: 263
+- config_name: B3DB_regression_extended
+  features:
+    - name: "NO."
+      dtype: int64
+    - name: "compound_name"
+      dtype: string
+    - name: "IUPAC_name"
+      dtype: string
+    - name: "SMILES"
+      dtype: string
+    - name: "CID"
+      dtype: string
+    - name: "logBB"
+      dtype: float64
+    - name: "Inchi"
+      dtype: string
+    - name: "reference"
+      dtype: string
+    - name: "smiles_result"
+      dtype: string
+    - name: "group"
+      dtype: string
+    - name: "comments"
+      dtype: float64
+    - name: "SMILES.1"
+      dtype: string
+    - name: "ABC"
+      dtype: float64
+    - name: "ABCGG"
+      dtype: float64
+    - name: "nAcid"
+      dtype: int64
+    - name: "nBase"
+      dtype: int64
+    - name: "SpAbs_A"
+      dtype: float64
+    - name: "SpMax_A"
+      dtype: float64
+    - name: "SpDiam_A"
+      dtype: float64
+    - name: "SpAD_A"
+      dtype: float64
+    - name: "SpMAD_A"
+      dtype: float64
+    - name: "LogEE_A"
+      dtype: float64
+    - name: "VE1_A"
+      dtype: float64
+    - name: "VE2_A"
+      dtype: float64
+    - name: "VE3_A"
+      dtype: float64
+    - name: "VR1_A"
+      dtype: float64
+    - name: "VR2_A"
+      dtype: float64
+    - name: "VR3_A"
+      dtype: float64
+    - name: "nAromAtom"
+      dtype: int64
+    - name: "nAromBond"
+      dtype: int64
+    - name: "nAtom"
+      dtype: int64
+    - name: "nHeavyAtom"
+      dtype: int64
+    - name: "nSpiro"
+      dtype: int64
+    - name: "nBridgehead"
+      dtype: int64
+    - name: "nHetero"
+      dtype: int64
+    - name: "nH"
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+    - name: "nB"
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+    - name: "nC"
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+    - name: "nN"
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+    - name: "nO"
+      dtype: int64
+    - name: "nS"
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+    - name: "nP"
+      dtype: int64
+    - name: "nF"
+      dtype: int64
+    - name: "nCl"
+      dtype: int64
+    - name: "nBr"
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+    - name: "nI"
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+    - name: "BCUTs-1l"
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+    - name: "VE3_DzZ"
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+    - name: "VE3_Dzm"
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+    - name: "VR1_Dzm"
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+      dtype: float64
+    - name: "VR3_Dzm"
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+    - name: "VE1_Dzse"
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+    - name: "VR2_Dzse"
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+    - name: "VR3_Dzse"
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+    - name: "SpAD_Dzpe"
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+    - name: "SpMAD_Dzpe"
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+    - name: "VE1_Dzpe"
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+    - name: "VE3_Dzpe"
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+    - name: "VR3_Dzpe"
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+    - name: "SM1_Dzare"
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+    - name: "VE1_Dzare"
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+    - name: "VE3_Dzare"
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+    - name: "VR1_Dzare"
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+    - name: "VR2_Dzare"
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+    - name: "VR3_Dzare"
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+    - name: "VE1_Dzp"
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+    - name: "VE3_Dzp"
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+    - name: "VE1_Dzi"
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+    - name: "VR1_Dzi"
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+    - name: "VR2_Dzi"
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+    - name: "VR3_Dzi"
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+    - name: "BertzCT"
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+    - name: "nBonds"
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+    - name: "nBondsO"
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+    - name: "nBondsS"
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+    - name: "nBondsT"
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+    - name: "nBondsM"
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+    - name: "nBondsKS"
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+    - name: "nBondsKD"
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+    - name: "RNCG"
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+    - name: "C1SP1"
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+    - name: "C3SP2"
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+    - name: "C4SP3"
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+    - name: "HybRatio"
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+    - name: "FCSP3"
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+    - name: "NssssC"
+      dtype: int64
+    - name: "NsNH3"
+      dtype: int64
+    - name: "NsNH2"
+      dtype: int64
+    - name: "NssNH2"
+      dtype: int64
+    - name: "NdNH"
+      dtype: int64
+    - name: "NssNH"
+      dtype: int64
+    - name: "NaaNH"
+      dtype: int64
+    - name: "NtN"
+      dtype: int64
+    - name: "NsssNH"
+      dtype: int64
+    - name: "NdsN"
+      dtype: int64
+    - name: "NaaN"
+      dtype: int64
+    - name: "NsssN"
+      dtype: int64
+    - name: "NddsN"
+      dtype: int64
+    - name: "NaasN"
+      dtype: int64
+    - name: "NssssN"
+      dtype: int64
+    - name: "NsOH"
+      dtype: int64
+    - name: "NdO"
+      dtype: int64
+    - name: "NssO"
+      dtype: int64
+    - name: "NaaO"
+      dtype: int64
+    - name: "NsF"
+      dtype: int64
+    - name: "NsSiH3"
+      dtype: int64
+    - name: "NssSiH2"
+      dtype: int64
+    - name: "NsssSiH"
+      dtype: int64
+    - name: "NssssSi"
+      dtype: int64
+    - name: "NsPH2"
+      dtype: int64
+    - name: "NssPH"
+      dtype: int64
+    - name: "NsssP"
+      dtype: int64
+    - name: "NdsssP"
+      dtype: int64
+    - name: "NsssssP"
+      dtype: int64
+    - name: "NsSH"
+      dtype: int64
+    - name: "NdS"
+      dtype: int64
+    - name: "NssS"
+      dtype: int64
+    - name: "NaaS"
+      dtype: int64
+    - name: "NdssS"
+      dtype: int64
+    - name: "NddssS"
+      dtype: int64
+    - name: "NsCl"
+      dtype: int64
+    - name: "NsGeH3"
+      dtype: int64
+    - name: "NssGeH2"
+      dtype: int64
+    - name: "NsssGeH"
+      dtype: int64
+    - name: "NssssGe"
+      dtype: int64
+    - name: "NsAsH2"
+      dtype: int64
+    - name: "NssAsH"
+      dtype: int64
+    - name: "NsssAs"
+      dtype: int64
+    - name: "NsssdAs"
+      dtype: int64
+    - name: "NsssssAs"
+      dtype: int64
+    - name: "NsSeH"
+      dtype: int64
+    - name: "NdSe"
+      dtype: int64
+    - name: "NssSe"
+      dtype: int64
+    - name: "NaaSe"
+      dtype: int64
+    - name: "NdssSe"
+      dtype: int64
+    - name: "NddssSe"
+      dtype: int64
+    - name: "NsBr"
+      dtype: int64
+    - name: "NsSnH3"
+      dtype: int64
+    - name: "NssSnH2"
+      dtype: int64
+    - name: "NsssSnH"
+      dtype: int64
+    - name: "NssssSn"
+      dtype: int64
+    - name: "NsI"
+      dtype: int64
+    - name: "NsPbH3"
+      dtype: int64
+    - name: "NssPbH2"
+      dtype: int64
+    - name: "NsssPbH"
+      dtype: int64
+    - name: "NssssPb"
+      dtype: int64
+    - name: "SsLi"
+      dtype: int64
+    - name: "SssBe"
+      dtype: int64
+    - name: "SssssBe"
+      dtype: int64
+    - name: "SssBH"
+      dtype: int64
+    - name: "SsssB"
+      dtype: float64
+    - name: "SssssB"
+      dtype: int64
+    - name: "SsCH3"
+      dtype: float64
+    - name: "SdCH2"
+      dtype: float64
+    - name: "SssCH2"
+      dtype: float64
+    - name: "StCH"
+      dtype: float64
+    - name: "SdsCH"
+      dtype: float64
+    - name: "SaaCH"
+      dtype: float64
+    - name: "SsssCH"
+      dtype: float64
+    - name: "SddC"
+      dtype: float64
+    - name: "StsC"
+      dtype: float64
+    - name: "SdssC"
+      dtype: float64
+    - name: "SaasC"
+      dtype: float64
+    - name: "SaaaC"
+      dtype: float64
+    - name: "SssssC"
+      dtype: float64
+    - name: "SsNH3"
+      dtype: int64
+    - name: "SsNH2"
+      dtype: float64
+    - name: "SssNH2"
+      dtype: int64
+    - name: "SdNH"
+      dtype: float64
+    - name: "SssNH"
+      dtype: float64
+    - name: "SaaNH"
+      dtype: float64
+    - name: "StN"
+      dtype: float64
+    - name: "SsssNH"
+      dtype: int64
+    - name: "SdsN"
+      dtype: float64
+    - name: "SaaN"
+      dtype: float64
+    - name: "SsssN"
+      dtype: float64
+    - name: "SddsN"
+      dtype: float64
+    - name: "SaasN"
+      dtype: float64
+    - name: "SssssN"
+      dtype: float64
+    - name: "SsOH"
+      dtype: float64
+    - name: "SdO"
+      dtype: float64
+    - name: "SssO"
+      dtype: float64
+    - name: "SaaO"
+      dtype: float64
+    - name: "SsF"
+      dtype: float64
+    - name: "SsSiH3"
+      dtype: int64
+    - name: "SssSiH2"
+      dtype: int64
+    - name: "SsssSiH"
+      dtype: int64
+    - name: "SssssSi"
+      dtype: int64
+    - name: "SsPH2"
+      dtype: int64
+    - name: "SssPH"
+      dtype: int64
+    - name: "SsssP"
+      dtype: int64
+    - name: "SdsssP"
+      dtype: float64
+    - name: "SsssssP"
+      dtype: int64
+    - name: "SsSH"
+      dtype: int64
+    - name: "SdS"
+      dtype: float64
+    - name: "SssS"
+      dtype: float64
+    - name: "SaaS"
+      dtype: float64
+    - name: "SdssS"
+      dtype: int64
+    - name: "SddssS"
+      dtype: float64
+    - name: "SsCl"
+      dtype: float64
+    - name: "SsGeH3"
+      dtype: int64
+    - name: "SssGeH2"
+      dtype: int64
+    - name: "SsssGeH"
+      dtype: int64
+    - name: "SssssGe"
+      dtype: int64
+    - name: "SsAsH2"
+      dtype: int64
+    - name: "SssAsH"
+      dtype: int64
+    - name: "SsssAs"
+      dtype: int64
+    - name: "SsssdAs"
+      dtype: int64
+    - name: "SsssssAs"
+      dtype: int64
+    - name: "SsSeH"
+      dtype: int64
+    - name: "SdSe"
+      dtype: int64
+    - name: "SssSe"
+      dtype: int64
+    - name: "SaaSe"
+      dtype: int64
+    - name: "SdssSe"
+      dtype: int64
+    - name: "SddssSe"
+      dtype: int64
+    - name: "SsBr"
+      dtype: float64
+    - name: "SsSnH3"
+      dtype: int64
+    - name: "SssSnH2"
+      dtype: int64
+    - name: "SsssSnH"
+      dtype: int64
+    - name: "SssssSn"
+      dtype: int64
+    - name: "SsI"
+      dtype: float64
+    - name: "SsPbH3"
+      dtype: int64
+    - name: "SssPbH2"
+      dtype: int64
+    - name: "SsssPbH"
+      dtype: int64
+    - name: "SssssPb"
+      dtype: int64
+    - name: "MAXsLi"
+      dtype: float64
+    - name: "MAXssBe"
+      dtype: float64
+    - name: "MAXssssBe"
+      dtype: float64
+    - name: "MAXssBH"
+      dtype: float64
+    - name: "MAXsssB"
+      dtype: float64
+    - name: "MAXssssB"
+      dtype: float64
+    - name: "MAXsCH3"
+      dtype: float64
+    - name: "MAXdCH2"
+      dtype: float64
+    - name: "MAXssCH2"
+      dtype: float64
+    - name: "MAXtCH"
+      dtype: float64
+    - name: "MAXdsCH"
+      dtype: float64
+    - name: "MAXaaCH"
+      dtype: float64
+    - name: "MAXsssCH"
+      dtype: float64
+    - name: "MAXddC"
+      dtype: float64
+    - name: "MAXtsC"
+      dtype: float64
+    - name: "MAXdssC"
+      dtype: float64
+    - name: "MAXaasC"
+      dtype: float64
+    - name: "MAXaaaC"
+      dtype: float64
+    - name: "MAXssssC"
+      dtype: float64
+    - name: "MAXsNH3"
+      dtype: float64
+    - name: "MAXsNH2"
+      dtype: float64
+    - name: "MAXssNH2"
+      dtype: float64
+    - name: "MAXdNH"
+      dtype: float64
+    - name: "MAXssNH"
+      dtype: float64
+    - name: "MAXaaNH"
+      dtype: float64
+    - name: "MAXtN"
+      dtype: float64
+    - name: "MAXsssNH"
+      dtype: float64
+    - name: "MAXdsN"
+      dtype: float64
+    - name: "MAXaaN"
+      dtype: float64
+    - name: "MAXsssN"
+      dtype: float64
+    - name: "MAXddsN"
+      dtype: float64
+    - name: "MAXaasN"
+      dtype: float64
+    - name: "MAXssssN"
+      dtype: float64
+    - name: "MAXsOH"
+      dtype: float64
+    - name: "MAXdO"
+      dtype: float64
+    - name: "MAXssO"
+      dtype: float64
+    - name: "MAXaaO"
+      dtype: float64
+    - name: "MAXsF"
+      dtype: float64
+    - name: "MAXsSiH3"
+      dtype: float64
+    - name: "MAXssSiH2"
+      dtype: float64
+    - name: "MAXsssSiH"
+      dtype: float64
+    - name: "MAXssssSi"
+      dtype: float64
+    - name: "MAXsPH2"
+      dtype: float64
+    - name: "MAXssPH"
+      dtype: float64
+    - name: "MAXsssP"
+      dtype: float64
+    - name: "MAXdsssP"
+      dtype: float64
+    - name: "MAXsssssP"
+      dtype: float64
+    - name: "MAXsSH"
+      dtype: float64
+    - name: "MAXdS"
+      dtype: float64
+    - name: "MAXssS"
+      dtype: float64
+    - name: "MAXaaS"
+      dtype: float64
+    - name: "MAXdssS"
+      dtype: float64
+    - name: "MAXddssS"
+      dtype: float64
+    - name: "MAXsCl"
+      dtype: float64
+    - name: "MAXsGeH3"
+      dtype: float64
+    - name: "MAXssGeH2"
+      dtype: float64
+    - name: "MAXsssGeH"
+      dtype: float64
+    - name: "MAXssssGe"
+      dtype: float64
+    - name: "MAXsAsH2"
+      dtype: float64
+    - name: "MAXssAsH"
+      dtype: float64
+    - name: "MAXsssAs"
+      dtype: float64
+    - name: "MAXsssdAs"
+      dtype: float64
+    - name: "MAXsssssAs"
+      dtype: float64
+    - name: "MAXsSeH"
+      dtype: float64
+    - name: "MAXdSe"
+      dtype: float64
+    - name: "MAXssSe"
+      dtype: float64
+    - name: "MAXaaSe"
+      dtype: float64
+    - name: "MAXdssSe"
+      dtype: float64
+    - name: "MAXddssSe"
+      dtype: float64
+    - name: "MAXsBr"
+      dtype: float64
+    - name: "MAXsSnH3"
+      dtype: float64
+    - name: "MAXssSnH2"
+      dtype: float64
+    - name: "MAXsssSnH"
+      dtype: float64
+    - name: "MAXssssSn"
+      dtype: float64
+    - name: "MAXsI"
+      dtype: float64
+    - name: "MAXsPbH3"
+      dtype: float64
+    - name: "MAXssPbH2"
+      dtype: float64
+    - name: "MAXsssPbH"
+      dtype: float64
+    - name: "MAXssssPb"
+      dtype: float64
+    - name: "MINsLi"
+      dtype: float64
+    - name: "MINssBe"
+      dtype: float64
+    - name: "MINssssBe"
+      dtype: float64
+    - name: "MINssBH"
+      dtype: float64
+    - name: "MINsssB"
+      dtype: float64
+    - name: "MINssssB"
+      dtype: float64
+    - name: "MINsCH3"
+      dtype: float64
+    - name: "MINdCH2"
+      dtype: float64
+    - name: "MINssCH2"
+      dtype: float64
+    - name: "MINtCH"
+      dtype: float64
+    - name: "MINdsCH"
+      dtype: float64
+    - name: "MINaaCH"
+      dtype: float64
+    - name: "MINsssCH"
+      dtype: float64
+    - name: "MINddC"
+      dtype: float64
+    - name: "MINtsC"
+      dtype: float64
+    - name: "MINdssC"
+      dtype: float64
+    - name: "MINaasC"
+      dtype: float64
+    - name: "MINaaaC"
+      dtype: float64
+    - name: "MINssssC"
+      dtype: float64
+    - name: "MINsNH3"
+      dtype: float64
+    - name: "MINsNH2"
+      dtype: float64
+    - name: "MINssNH2"
+      dtype: float64
+    - name: "MINdNH"
+      dtype: float64
+    - name: "MINssNH"
+      dtype: float64
+    - name: "MINaaNH"
+      dtype: float64
+    - name: "MINtN"
+      dtype: float64
+    - name: "MINsssNH"
+      dtype: float64
+    - name: "MINdsN"
+      dtype: float64
+    - name: "MINaaN"
+      dtype: float64
+    - name: "MINsssN"
+      dtype: float64
+    - name: "MINddsN"
+      dtype: float64
+    - name: "MINaasN"
+      dtype: float64
+    - name: "MINssssN"
+      dtype: float64
+    - name: "MINsOH"
+      dtype: float64
+    - name: "MINdO"
+      dtype: float64
+    - name: "MINssO"
+      dtype: float64
+    - name: "MINaaO"
+      dtype: float64
+    - name: "MINsF"
+      dtype: float64
+    - name: "MINsSiH3"
+      dtype: float64
+    - name: "MINssSiH2"
+      dtype: float64
+    - name: "MINsssSiH"
+      dtype: float64
+    - name: "MINssssSi"
+      dtype: float64
+    - name: "MINsPH2"
+      dtype: float64
+    - name: "MINssPH"
+      dtype: float64
+    - name: "MINsssP"
+      dtype: float64
+    - name: "MINdsssP"
+      dtype: float64
+    - name: "MINsssssP"
+      dtype: float64
+    - name: "MINsSH"
+      dtype: float64
+    - name: "MINdS"
+      dtype: float64
+    - name: "MINssS"
+      dtype: float64
+    - name: "MINaaS"
+      dtype: float64
+    - name: "MINdssS"
+      dtype: float64
+    - name: "MINddssS"
+      dtype: float64
+    - name: "MINsCl"
+      dtype: float64
+    - name: "MINsGeH3"
+      dtype: float64
+    - name: "MINssGeH2"
+      dtype: float64
+    - name: "MINsssGeH"
+      dtype: float64
+    - name: "MINssssGe"
+      dtype: float64
+    - name: "MINsAsH2"
+      dtype: float64
+    - name: "MINssAsH"
+      dtype: float64
+    - name: "MINsssAs"
+      dtype: float64
+    - name: "MINsssdAs"
+      dtype: float64
+    - name: "MINsssssAs"
+      dtype: float64
+    - name: "MINsSeH"
+      dtype: float64
+    - name: "MINdSe"
+      dtype: float64
+    - name: "MINssSe"
+      dtype: float64
+    - name: "MINaaSe"
+      dtype: float64
+    - name: "MINdssSe"
+      dtype: float64
+    - name: "MINddssSe"
+      dtype: float64
+    - name: "MINsBr"
+      dtype: float64
+    - name: "MINsSnH3"
+      dtype: float64
+    - name: "MINssSnH2"
+      dtype: float64
+    - name: "MINsssSnH"
+      dtype: float64
+    - name: "MINssssSn"
+      dtype: float64
+    - name: "MINsI"
+      dtype: float64
+    - name: "MINsPbH3"
+      dtype: float64
+    - name: "MINssPbH2"
+      dtype: float64
+    - name: "MINsssPbH"
+      dtype: float64
+    - name: "MINssssPb"
+      dtype: float64
+    - name: "ECIndex"
+      dtype: int64
+    - name: "ETA_alpha"
+      dtype: float64
+    - name: "AETA_alpha"
+      dtype: float64
+    - name: "ETA_shape_p"
+      dtype: float64
+    - name: "ETA_shape_y"
+      dtype: float64
+    - name: "ETA_shape_x"
+      dtype: float64
+    - name: "ETA_beta"
+      dtype: float64
+    - name: "AETA_beta"
+      dtype: float64
+    - name: "ETA_beta_s"
+      dtype: float64
+    - name: "AETA_beta_s"
+      dtype: float64
+    - name: "ETA_beta_ns"
+      dtype: float64
+    - name: "AETA_beta_ns"
+      dtype: float64
+    - name: "ETA_beta_ns_d"
+      dtype: float64
+    - name: "AETA_beta_ns_d"
+      dtype: float64
+    - name: "ETA_eta"
+      dtype: float64
+    - name: "AETA_eta"
+      dtype: float64
+    - name: "ETA_eta_L"
+      dtype: float64
+    - name: "AETA_eta_L"
+      dtype: float64
+    - name: "ETA_eta_R"
+      dtype: float64
+    - name: "AETA_eta_R"
+      dtype: float64
+    - name: "ETA_eta_RL"
+      dtype: float64
+    - name: "AETA_eta_RL"
+      dtype: float64
+    - name: "ETA_eta_F"
+      dtype: float64
+    - name: "AETA_eta_F"
+      dtype: float64
+    - name: "ETA_eta_FL"
+      dtype: float64
+    - name: "AETA_eta_FL"
+      dtype: float64
+    - name: "ETA_eta_B"
+      dtype: float64
+    - name: "AETA_eta_B"
+      dtype: float64
+    - name: "ETA_eta_BR"
+      dtype: float64
+    - name: "AETA_eta_BR"
+      dtype: float64
+    - name: "ETA_dAlpha_A"
+      dtype: float64
+    - name: "ETA_dAlpha_B"
+      dtype: float64
+    - name: "ETA_epsilon_1"
+      dtype: float64
+    - name: "ETA_epsilon_2"
+      dtype: float64
+    - name: "ETA_epsilon_3"
+      dtype: float64
+    - name: "ETA_epsilon_4"
+      dtype: float64
+    - name: "ETA_epsilon_5"
+      dtype: float64
+    - name: "ETA_dEpsilon_A"
+      dtype: float64
+    - name: "ETA_dEpsilon_B"
+      dtype: float64
+    - name: "ETA_dEpsilon_C"
+      dtype: float64
+    - name: "ETA_dEpsilon_D"
+      dtype: float64
+    - name: "ETA_dBeta"
+      dtype: float64
+    - name: "AETA_dBeta"
+      dtype: float64
+    - name: "ETA_psi_1"
+      dtype: float64
+    - name: "ETA_dPsi_A"
+      dtype: float64
+    - name: "ETA_dPsi_B"
+      dtype: float64
+    - name: "fragCpx"
+      dtype: float64
+    - name: "fMF"
+      dtype: float64
+    - name: "nHBAcc"
+      dtype: int64
+    - name: "nHBDon"
+      dtype: int64
+    - name: "IC0"
+      dtype: float64
+    - name: "IC1"
+      dtype: float64
+    - name: "IC2"
+      dtype: float64
+    - name: "IC3"
+      dtype: float64
+    - name: "IC4"
+      dtype: float64
+    - name: "IC5"
+      dtype: float64
+    - name: "TIC0"
+      dtype: float64
+    - name: "TIC1"
+      dtype: float64
+    - name: "TIC2"
+      dtype: float64
+    - name: "TIC3"
+      dtype: float64
+    - name: "TIC4"
+      dtype: float64
+    - name: "TIC5"
+      dtype: float64
+    - name: "SIC0"
+      dtype: float64
+    - name: "SIC1"
+      dtype: float64
+    - name: "SIC2"
+      dtype: float64
+    - name: "SIC3"
+      dtype: float64
+    - name: "SIC4"
+      dtype: float64
+    - name: "SIC5"
+      dtype: float64
+    - name: "BIC0"
+      dtype: float64
+    - name: "BIC1"
+      dtype: float64
+    - name: "BIC2"
+      dtype: float64
+    - name: "BIC3"
+      dtype: float64
+    - name: "BIC4"
+      dtype: float64
+    - name: "BIC5"
+      dtype: float64
+    - name: "CIC0"
+      dtype: float64
+    - name: "CIC1"
+      dtype: float64
+    - name: "CIC2"
+      dtype: float64
+    - name: "CIC3"
+      dtype: float64
+    - name: "CIC4"
+      dtype: float64
+    - name: "CIC5"
+      dtype: float64
+    - name: "MIC0"
+      dtype: float64
+    - name: "MIC1"
+      dtype: float64
+    - name: "MIC2"
+      dtype: float64
+    - name: "MIC3"
+      dtype: float64
+    - name: "MIC4"
+      dtype: float64
+    - name: "MIC5"
+      dtype: float64
+    - name: "ZMIC0"
+      dtype: float64
+    - name: "ZMIC1"
+      dtype: float64
+    - name: "ZMIC2"
+      dtype: float64
+    - name: "ZMIC3"
+      dtype: float64
+    - name: "ZMIC4"
+      dtype: float64
+    - name: "ZMIC5"
+      dtype: float64
+    - name: "Kier1"
+      dtype: float64
+    - name: "Kier2"
+      dtype: float64
+    - name: "Kier3"
+      dtype: float64
+    - name: "Lipinski"
+      dtype: int64
+    - name: "GhoseFilter"
+      dtype: int64
+    - name: "FilterItLogS"
+      dtype: float64
+    - name: "VMcGowan"
+      dtype: float64
+    - name: "LabuteASA"
+      dtype: float64
+    - name: "PEOE_VSA1"
+      dtype: float64
+    - name: "PEOE_VSA2"
+      dtype: float64
+    - name: "PEOE_VSA3"
+      dtype: float64
+    - name: "PEOE_VSA4"
+      dtype: float64
+    - name: "PEOE_VSA5"
+      dtype: float64
+    - name: "PEOE_VSA6"
+      dtype: float64
+    - name: "PEOE_VSA7"
+      dtype: float64
+    - name: "PEOE_VSA8"
+      dtype: float64
+    - name: "PEOE_VSA9"
+      dtype: float64
+    - name: "PEOE_VSA10"
+      dtype: float64
+    - name: "PEOE_VSA11"
+      dtype: float64
+    - name: "PEOE_VSA12"
+      dtype: float64
+    - name: "PEOE_VSA13"
+      dtype: float64
+    - name: "SMR_VSA1"
+      dtype: float64
+    - name: "SMR_VSA2"
+      dtype: float64
+    - name: "SMR_VSA3"
+      dtype: float64
+    - name: "SMR_VSA4"
+      dtype: float64
+    - name: "SMR_VSA5"
+      dtype: float64
+    - name: "SMR_VSA6"
+      dtype: float64
+    - name: "SMR_VSA7"
+      dtype: float64
+    - name: "SMR_VSA8"
+      dtype: int64
+    - name: "SMR_VSA9"
+      dtype: float64
+    - name: "SlogP_VSA1"
+      dtype: float64
+    - name: "SlogP_VSA2"
+      dtype: float64
+    - name: "SlogP_VSA3"
+      dtype: float64
+    - name: "SlogP_VSA4"
+      dtype: float64
+    - name: "SlogP_VSA5"
+      dtype: float64
+    - name: "SlogP_VSA6"
+      dtype: float64
+    - name: "SlogP_VSA7"
+      dtype: float64
+    - name: "SlogP_VSA8"
+      dtype: float64
+    - name: "SlogP_VSA9"
+      dtype: int64
+    - name: "SlogP_VSA10"
+      dtype: float64
+    - name: "SlogP_VSA11"
+      dtype: float64
+    - name: "EState_VSA1"
+      dtype: float64
+    - name: "EState_VSA2"
+      dtype: float64
+    - name: "EState_VSA3"
+      dtype: float64
+    - name: "EState_VSA4"
+      dtype: float64
+    - name: "EState_VSA5"
+      dtype: float64
+    - name: "EState_VSA6"
+      dtype: float64
+    - name: "EState_VSA7"
+      dtype: float64
+    - name: "EState_VSA8"
+      dtype: float64
+    - name: "EState_VSA9"
+      dtype: float64
+    - name: "EState_VSA10"
+      dtype: float64
+    - name: "VSA_EState1"
+      dtype: float64
+    - name: "VSA_EState2"
+      dtype: float64
+    - name: "VSA_EState3"
+      dtype: float64
+    - name: "VSA_EState4"
+      dtype: float64
+    - name: "VSA_EState5"
+      dtype: float64
+    - name: "VSA_EState6"
+      dtype: float64
+    - name: "VSA_EState7"
+      dtype: float64
+    - name: "VSA_EState8"
+      dtype: float64
+    - name: "VSA_EState9"
+      dtype: float64
+    - name: "MDEC-11"
+      dtype: float64
+    - name: "MDEC-12"
+      dtype: float64
+    - name: "MDEC-13"
+      dtype: float64
+    - name: "MDEC-14"
+      dtype: float64
+    - name: "MDEC-22"
+      dtype: float64
+    - name: "MDEC-23"
+      dtype: float64
+    - name: "MDEC-24"
+      dtype: float64
+    - name: "MDEC-33"
+      dtype: float64
+    - name: "MDEC-34"
+      dtype: float64
+    - name: "MDEC-44"
+      dtype: float64
+    - name: "MDEO-11"
+      dtype: float64
+    - name: "MDEO-12"
+      dtype: float64
+    - name: "MDEO-22"
+      dtype: float64
+    - name: "MDEN-11"
+      dtype: float64
+    - name: "MDEN-12"
+      dtype: float64
+    - name: "MDEN-13"
+      dtype: float64
+    - name: "MDEN-22"
+      dtype: float64
+    - name: "MDEN-23"
+      dtype: float64
+    - name: "MDEN-33"
+      dtype: float64
+    - name: "MID"
+      dtype: float64
+    - name: "AMID"
+      dtype: float64
+    - name: "MID_h"
+      dtype: float64
+    - name: "AMID_h"
+      dtype: float64
+    - name: "MID_C"
+      dtype: float64
+    - name: "AMID_C"
+      dtype: float64
+    - name: "MID_N"
+      dtype: float64
+    - name: "AMID_N"
+      dtype: float64
+    - name: "MID_O"
+      dtype: float64
+    - name: "AMID_O"
+      dtype: float64
+    - name: "MID_X"
+      dtype: float64
+    - name: "AMID_X"
+      dtype: float64
+    - name: "MPC2"
+      dtype: int64
+    - name: "MPC3"
+      dtype: int64
+    - name: "MPC4"
+      dtype: int64
+    - name: "MPC5"
+      dtype: int64
+    - name: "MPC6"
+      dtype: int64
+    - name: "MPC7"
+      dtype: int64
+    - name: "MPC8"
+      dtype: int64
+    - name: "MPC9"
+      dtype: int64
+    - name: "MPC10"
+      dtype: int64
+    - name: "TMPC10"
+      dtype: int64
+    - name: "piPC1"
+      dtype: float64
+    - name: "piPC2"
+      dtype: float64
+    - name: "piPC3"
+      dtype: float64
+    - name: "piPC4"
+      dtype: float64
+    - name: "piPC5"
+      dtype: float64
+    - name: "piPC6"
+      dtype: float64
+    - name: "piPC7"
+      dtype: float64
+    - name: "piPC8"
+      dtype: float64
+    - name: "piPC9"
+      dtype: float64
+    - name: "piPC10"
+      dtype: float64
+    - name: "TpiPC10"
+      dtype: float64
+    - name: "apol"
+      dtype: float64
+    - name: "bpol"
+      dtype: float64
+    - name: "nRing"
+      dtype: int64
+    - name: "n3Ring"
+      dtype: int64
+    - name: "n4Ring"
+      dtype: int64
+    - name: "n5Ring"
+      dtype: int64
+    - name: "n6Ring"
+      dtype: int64
+    - name: "n7Ring"
+      dtype: int64
+    - name: "n8Ring"
+      dtype: int64
+    - name: "n9Ring"
+      dtype: int64
+    - name: "n10Ring"
+      dtype: int64
+    - name: "n11Ring"
+      dtype: int64
+    - name: "n12Ring"
+      dtype: int64
+    - name: "nG12Ring"
+      dtype: int64
+    - name: "nHRing"
+      dtype: int64
+    - name: "n3HRing"
+      dtype: int64
+    - name: "n4HRing"
+      dtype: int64
+    - name: "n5HRing"
+      dtype: int64
+    - name: "n6HRing"
+      dtype: int64
+    - name: "n7HRing"
+      dtype: int64
+    - name: "n8HRing"
+      dtype: int64
+    - name: "n9HRing"
+      dtype: int64
+    - name: "n10HRing"
+      dtype: int64
+    - name: "n11HRing"
+      dtype: int64
+    - name: "n12HRing"
+      dtype: int64
+    - name: "nG12HRing"
+      dtype: int64
+    - name: "naRing"
+      dtype: int64
+    - name: "n3aRing"
+      dtype: int64
+    - name: "n4aRing"
+      dtype: int64
+    - name: "n5aRing"
+      dtype: int64
+    - name: "n6aRing"
+      dtype: int64
+    - name: "n7aRing"
+      dtype: int64
+    - name: "n8aRing"
+      dtype: int64
+    - name: "n9aRing"
+      dtype: int64
+    - name: "n10aRing"
+      dtype: int64
+    - name: "n11aRing"
+      dtype: int64
+    - name: "n12aRing"
+      dtype: int64
+    - name: "nG12aRing"
+      dtype: int64
+    - name: "naHRing"
+      dtype: int64
+    - name: "n3aHRing"
+      dtype: int64
+    - name: "n4aHRing"
+      dtype: int64
+    - name: "n5aHRing"
+      dtype: int64
+    - name: "n6aHRing"
+      dtype: int64
+    - name: "n7aHRing"
+      dtype: int64
+    - name: "n8aHRing"
+      dtype: int64
+    - name: "n9aHRing"
+      dtype: int64
+    - name: "n10aHRing"
+      dtype: int64
+    - name: "n11aHRing"
+      dtype: int64
+    - name: "n12aHRing"
+      dtype: int64
+    - name: "nG12aHRing"
+      dtype: int64
+    - name: "nARing"
+      dtype: int64
+    - name: "n3ARing"
+      dtype: int64
+    - name: "n4ARing"
+      dtype: int64
+    - name: "n5ARing"
+      dtype: int64
+    - name: "n6ARing"
+      dtype: int64
+    - name: "n7ARing"
+      dtype: int64
+    - name: "n8ARing"
+      dtype: int64
+    - name: "n9ARing"
+      dtype: int64
+    - name: "n10ARing"
+      dtype: int64
+    - name: "n11ARing"
+      dtype: int64
+    - name: "n12ARing"
+      dtype: int64
+    - name: "nG12ARing"
+      dtype: int64
+    - name: "nAHRing"
+      dtype: int64
+    - name: "n3AHRing"
+      dtype: int64
+    - name: "n4AHRing"
+      dtype: int64
+    - name: "n5AHRing"
+      dtype: int64
+    - name: "n6AHRing"
+      dtype: int64
+    - name: "n7AHRing"
+      dtype: int64
+    - name: "n8AHRing"
+      dtype: int64
+    - name: "n9AHRing"
+      dtype: int64
+    - name: "n10AHRing"
+      dtype: int64
+    - name: "n11AHRing"
+      dtype: int64
+    - name: "n12AHRing"
+      dtype: int64
+    - name: "nG12AHRing"
+      dtype: int64
+    - name: "nFRing"
+      dtype: int64
+    - name: "n4FRing"
+      dtype: int64
+    - name: "n5FRing"
+      dtype: int64
+    - name: "n6FRing"
+      dtype: int64
+    - name: "n7FRing"
+      dtype: int64
+    - name: "n8FRing"
+      dtype: int64
+    - name: "n9FRing"
+      dtype: int64
+    - name: "n10FRing"
+      dtype: int64
+    - name: "n11FRing"
+      dtype: int64
+    - name: "n12FRing"
+      dtype: int64
+    - name: "nG12FRing"
+      dtype: int64
+    - name: "nFHRing"
+      dtype: int64
+    - name: "n4FHRing"
+      dtype: int64
+    - name: "n5FHRing"
+      dtype: int64
+    - name: "n6FHRing"
+      dtype: int64
+    - name: "n7FHRing"
+      dtype: int64
+    - name: "n8FHRing"
+      dtype: int64
+    - name: "n9FHRing"
+      dtype: int64
+    - name: "n10FHRing"
+      dtype: int64
+    - name: "n11FHRing"
+      dtype: int64
+    - name: "n12FHRing"
+      dtype: int64
+    - name: "nG12FHRing"
+      dtype: int64
+    - name: "nFaRing"
+      dtype: int64
+    - name: "n4FaRing"
+      dtype: int64
+    - name: "n5FaRing"
+      dtype: int64
+    - name: "n6FaRing"
+      dtype: int64
+    - name: "n7FaRing"
+      dtype: int64
+    - name: "n8FaRing"
+      dtype: int64
+    - name: "n9FaRing"
+      dtype: int64
+    - name: "n10FaRing"
+      dtype: int64
+    - name: "n11FaRing"
+      dtype: int64
+    - name: "n12FaRing"
+      dtype: int64
+    - name: "nG12FaRing"
+      dtype: int64
+    - name: "nFaHRing"
+      dtype: int64
+    - name: "n4FaHRing"
+      dtype: int64
+    - name: "n5FaHRing"
+      dtype: int64
+    - name: "n6FaHRing"
+      dtype: int64
+    - name: "n7FaHRing"
+      dtype: int64
+    - name: "n8FaHRing"
+      dtype: int64
+    - name: "n9FaHRing"
+      dtype: int64
+    - name: "n10FaHRing"
+      dtype: int64
+    - name: "n11FaHRing"
+      dtype: int64
+    - name: "n12FaHRing"
+      dtype: int64
+    - name: "nG12FaHRing"
+      dtype: int64
+    - name: "nFARing"
+      dtype: int64
+    - name: "n4FARing"
+      dtype: int64
+    - name: "n5FARing"
+      dtype: int64
+    - name: "n6FARing"
+      dtype: int64
+    - name: "n7FARing"
+      dtype: int64
+    - name: "n8FARing"
+      dtype: int64
+    - name: "n9FARing"
+      dtype: int64
+    - name: "n10FARing"
+      dtype: int64
+    - name: "n11FARing"
+      dtype: int64
+    - name: "n12FARing"
+      dtype: int64
+    - name: "nG12FARing"
+      dtype: int64
+    - name: "nFAHRing"
+      dtype: int64
+    - name: "n4FAHRing"
+      dtype: int64
+    - name: "n5FAHRing"
+      dtype: int64
+    - name: "n6FAHRing"
+      dtype: int64
+    - name: "n7FAHRing"
+      dtype: int64
+    - name: "n8FAHRing"
+      dtype: int64
+    - name: "n9FAHRing"
+      dtype: int64
+    - name: "n10FAHRing"
+      dtype: int64
+    - name: "n11FAHRing"
+      dtype: int64
+    - name: "n12FAHRing"
+      dtype: int64
+    - name: "nG12FAHRing"
+      dtype: int64
+    - name: "nRot"
+      dtype: int64
+    - name: "RotRatio"
+      dtype: float64
+    - name: "SLogP"
+      dtype: float64
+    - name: "SMR"
+      dtype: float64
+    - name: "TopoPSA(NO)"
+      dtype: float64
+    - name: "TopoPSA"
+      dtype: float64
+    - name: "GGI1"
+      dtype: float64
+    - name: "GGI2"
+      dtype: float64
+    - name: "GGI3"
+      dtype: float64
+    - name: "GGI4"
+      dtype: float64
+    - name: "GGI5"
+      dtype: float64
+    - name: "GGI6"
+      dtype: float64
+    - name: "GGI7"
+      dtype: float64
+    - name: "GGI8"
+      dtype: float64
+    - name: "GGI9"
+      dtype: float64
+    - name: "GGI10"
+      dtype: float64
+    - name: "JGI1"
+      dtype: float64
+    - name: "JGI2"
+      dtype: float64
+    - name: "JGI3"
+      dtype: float64
+    - name: "JGI4"
+      dtype: float64
+    - name: "JGI5"
+      dtype: float64
+    - name: "JGI6"
+      dtype: float64
+    - name: "JGI7"
+      dtype: float64
+    - name: "JGI8"
+      dtype: float64
+    - name: "JGI9"
+      dtype: float64
+    - name: "JGI10"
+      dtype: float64
+    - name: "JGT10"
+      dtype: float64
+    - name: "Diameter"
+      dtype: int64
+    - name: "Radius"
+      dtype: int64
+    - name: "TopoShapeIndex"
+      dtype: float64
+    - name: "PetitjeanIndex"
+      dtype: float64
+    - name: "Vabc"
+      dtype: float64
+    - name: "VAdjMat"
+      dtype: float64
+    - name: "MWC01"
+      dtype: int64
+    - name: "MWC02"
+      dtype: float64
+    - name: "MWC03"
+      dtype: float64
+    - name: "MWC04"
+      dtype: float64
+    - name: "MWC05"
+      dtype: float64
+    - name: "MWC06"
+      dtype: float64
+    - name: "MWC07"
+      dtype: float64
+    - name: "MWC08"
+      dtype: float64
+    - name: "MWC09"
+      dtype: float64
+    - name: "MWC10"
+      dtype: float64
+    - name: "TMWC10"
+      dtype: float64
+    - name: "SRW02"
+      dtype: float64
+    - name: "SRW03"
+      dtype: float64
+    - name: "SRW04"
+      dtype: float64
+    - name: "SRW05"
+      dtype: float64
+    - name: "SRW06"
+      dtype: float64
+    - name: "SRW07"
+      dtype: float64
+    - name: "SRW08"
+      dtype: float64
+    - name: "SRW09"
+      dtype: float64
+    - name: "SRW10"
+      dtype: float64
+    - name: "TSRW10"
+      dtype: float64
+    - name: "MW"
+      dtype: float64
+    - name: "AMW"
+      dtype: float64
+    - name: "WPath"
+      dtype: int64
+    - name: "WPol"
+      dtype: int64
+    - name: "Zagreb1"
+      dtype: int64
+    - name: "Zagreb2"
+      dtype: int64
+    - name: "mZagreb1"
+      dtype: float64
+    - name: "mZagreb2"
+      dtype: float64
+    - name: "ClusterNo"
+      dtype: int64
+    - name: "MolCount"
       dtype: int64
-    - name: "MolCount"
-      dtype: int64      
-  splits:
-    - name: train
-      num_bytes: 82808
-      num_examples: 795
-    - name: test
-      num_bytes: 27480
-      num_examples: 263
-- config_name: B3DB_regression_extended
   splits:
     - name: train
       num_bytes: 10347848