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README.md

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+---
+dataset_info:
+  features:
+  - name: smiles
+    dtype: string
+  - name: CID
+    dtype: string
+  - name: Class
+    dtype: int64
+  - name: 'Unnamed: 3'
+    dtype: float64
+  - name: pIC50
+    dtype: float64
+  - name: MW
+    dtype: float64
+  - name: AlogP
+    dtype: float64
+  - name: HBA
+    dtype: int64
+  - name: HBD
+    dtype: int64
+  - name: RB
+    dtype: int64
+  - name: HeavyAtomCount
+    dtype: int64
+  - name: ChiralCenterCount
+    dtype: int64
+  - name: ChiralCenterCountAllPossible
+    dtype: int64
+  - name: RingCount
+    dtype: int64
+  - name: PSA
+    dtype: float64
+  - name: Estate
+    dtype: float64
+  - name: MR
+    dtype: float64
+  - name: Polar
+    dtype: float64
+  - name: sLi_Key
+    dtype: int64
+  - name: ssBe_Key
+    dtype: int64
+  - name: ssssBem_Key
+    dtype: int64
+  - name: sBH2_Key
+    dtype: int64
+  - name: ssBH_Key
+    dtype: int64
+  - name: sssB_Key
+    dtype: int64
+  - name: ssssBm_Key
+    dtype: int64
+  - name: sCH3_Key
+    dtype: int64
+  - name: dCH2_Key
+    dtype: int64
+  - name: ssCH2_Key
+    dtype: int64
+  - name: tCH_Key
+    dtype: int64
+  - name: dsCH_Key
+    dtype: int64
+  - name: aaCH_Key
+    dtype: int64
+  - name: sssCH_Key
+    dtype: int64
+  - name: ddC_Key
+    dtype: int64
+  - name: tsC_Key
+    dtype: int64
+  - name: dssC_Key
+    dtype: int64
+  - name: aasC_Key
+    dtype: int64
+  - name: aaaC_Key
+    dtype: int64
+  - name: ssssC_Key
+    dtype: int64
+  - name: sNH3_Key
+    dtype: int64
+  - name: sNH2_Key
+    dtype: int64
+  - name: ssNH2_Key
+    dtype: int64
+  - name: dNH_Key
+    dtype: int64
+  - name: ssNH_Key
+    dtype: int64
+  - name: aaNH_Key
+    dtype: int64
+  - name: tN_Key
+    dtype: int64
+  - name: sssNH_Key
+    dtype: int64
+  - name: dsN_Key
+    dtype: int64
+  - name: aaN_Key
+    dtype: int64
+  - name: sssN_Key
+    dtype: int64
+  - name: ddsN_Key
+    dtype: int64
+  - name: aasN_Key
+    dtype: int64
+  - name: ssssN_Key
+    dtype: int64
+  - name: daaN_Key
+    dtype: int64
+  - name: sOH_Key
+    dtype: int64
+  - name: dO_Key
+    dtype: int64
+  - name: ssO_Key
+    dtype: int64
+  - name: aaO_Key
+    dtype: int64
+  - name: aOm_Key
+    dtype: int64
+  - name: sOm_Key
+    dtype: int64
+  - name: sF_Key
+    dtype: int64
+  - name: sSiH3_Key
+    dtype: int64
+  - name: ssSiH2_Key
+    dtype: int64
+  - name: sssSiH_Key
+    dtype: int64
+  - name: ssssSi_Key
+    dtype: int64
+  - name: sPH2_Key
+    dtype: int64
+  - name: ssPH_Key
+    dtype: int64
+  - name: sssP_Key
+    dtype: int64
+  - name: dsssP_Key
+    dtype: int64
+  - name: ddsP_Key
+    dtype: int64
+  - name: sssssP_Key
+    dtype: int64
+  - name: sSH_Key
+    dtype: int64
+  - name: dS_Key
+    dtype: int64
+  - name: ssS_Key
+    dtype: int64
+  - name: aaS_Key
+    dtype: int64
+  - name: dssS_Key
+    dtype: int64
+  - name: ddssS_Key
+    dtype: int64
+  - name: ssssssS_Key
+    dtype: int64
+  - name: Sm_Key
+    dtype: int64
+  - name: sCl_Key
+    dtype: int64
+  - name: sGeH3_Key
+    dtype: int64
+  - name: ssGeH2_Key
+    dtype: int64
+  - name: sssGeH_Key
+    dtype: int64
+  - name: ssssGe_Key
+    dtype: int64
+  - name: sAsH2_Key
+    dtype: int64
+  - name: ssAsH_Key
+    dtype: int64
+  - name: sssAs_Key
+    dtype: int64
+  - name: dsssAs_Key
+    dtype: int64
+  - name: ddsAs_Key
+    dtype: int64
+  - name: sssssAs_Key
+    dtype: int64
+  - name: sSeH_Key
+    dtype: int64
+  - name: dSe_Key
+    dtype: int64
+  - name: ssSe_Key
+    dtype: int64
+  - name: aaSe_Key
+    dtype: int64
+  - name: dssSe_Key
+    dtype: int64
+  - name: ssssssSe_Key
+    dtype: int64
+  - name: ddssSe_Key
+    dtype: int64
+  - name: sBr_Key
+    dtype: int64
+  - name: sSnH3_Key
+    dtype: int64
+  - name: ssSnH2_Key
+    dtype: int64
+  - name: sssSnH_Key
+    dtype: int64
+  - name: ssssSn_Key
+    dtype: int64
+  - name: sI_Key
+    dtype: int64
+  - name: sPbH3_Key
+    dtype: int64
+  - name: ssPbH2_Key
+    dtype: int64
+  - name: sssPbH_Key
+    dtype: int64
+  - name: ssssPb_Key
+    dtype: int64
+  - name: sLi_Cnt
+    dtype: int64
+  - name: ssBe_Cnt
+    dtype: int64
+  - name: ssssBem_Cnt
+    dtype: int64
+  - name: sBH2_Cnt
+    dtype: int64
+  - name: ssBH_Cnt
+    dtype: int64
+  - name: sssB_Cnt
+    dtype: int64
+  - name: ssssBm_Cnt
+    dtype: int64
+  - name: sCH3_Cnt
+    dtype: int64
+  - name: dCH2_Cnt
+    dtype: int64
+  - name: ssCH2_Cnt
+    dtype: int64
+  - name: tCH_Cnt
+    dtype: int64
+  - name: dsCH_Cnt
+    dtype: int64
+  - name: aaCH_Cnt
+    dtype: int64
+  - name: sssCH_Cnt
+    dtype: int64
+  - name: ddC_Cnt
+    dtype: int64
+  - name: tsC_Cnt
+    dtype: int64
+  - name: dssC_Cnt
+    dtype: int64
+  - name: aasC_Cnt
+    dtype: int64
+  - name: aaaC_Cnt
+    dtype: int64
+  - name: ssssC_Cnt
+    dtype: int64
+  - name: sNH3_Cnt
+    dtype: int64
+  - name: sNH2_Cnt
+    dtype: int64
+  - name: ssNH2_Cnt
+    dtype: int64
+  - name: dNH_Cnt
+    dtype: int64
+  - name: ssNH_Cnt
+    dtype: int64
+  - name: aaNH_Cnt
+    dtype: int64
+  - name: tN_Cnt
+    dtype: int64
+  - name: sssNH_Cnt
+    dtype: int64
+  - name: dsN_Cnt
+    dtype: int64
+  - name: aaN_Cnt
+    dtype: int64
+  - name: sssN_Cnt
+    dtype: int64
+  - name: ddsN_Cnt
+    dtype: int64
+  - name: aasN_Cnt
+    dtype: int64
+  - name: ssssN_Cnt
+    dtype: int64
+  - name: daaN_Cnt
+    dtype: int64
+  - name: sOH_Cnt
+    dtype: int64
+  - name: dO_Cnt
+    dtype: int64
+  - name: ssO_Cnt
+    dtype: int64
+  - name: aaO_Cnt
+    dtype: int64
+  - name: aOm_Cnt
+    dtype: int64
+  - name: sOm_Cnt
+    dtype: int64
+  - name: sF_Cnt
+    dtype: int64
+  - name: sSiH3_Cnt
+    dtype: int64
+  - name: ssSiH2_Cnt
+    dtype: int64
+  - name: sssSiH_Cnt
+    dtype: int64
+  - name: ssssSi_Cnt
+    dtype: int64
+  - name: sPH2_Cnt
+    dtype: int64
+  - name: ssPH_Cnt
+    dtype: int64
+  - name: sssP_Cnt
+    dtype: int64
+  - name: dsssP_Cnt
+    dtype: int64
+  - name: ddsP_Cnt
+    dtype: int64
+  - name: sssssP_Cnt
+    dtype: int64
+  - name: sSH_Cnt
+    dtype: int64
+  - name: dS_Cnt
+    dtype: int64
+  - name: ssS_Cnt
+    dtype: int64
+  - name: aaS_Cnt
+    dtype: int64
+  - name: dssS_Cnt
+    dtype: int64
+  - name: ddssS_Cnt
+    dtype: int64
+  - name: ssssssS_Cnt
+    dtype: int64
+  - name: Sm_Cnt
+    dtype: int64
+  - name: sCl_Cnt
+    dtype: int64
+  - name: sGeH3_Cnt
+    dtype: int64
+  - name: ssGeH2_Cnt
+    dtype: int64
+  - name: sssGeH_Cnt
+    dtype: int64
+  - name: ssssGe_Cnt
+    dtype: int64
+  - name: sAsH2_Cnt
+    dtype: int64
+  - name: ssAsH_Cnt
+    dtype: int64
+  - name: sssAs_Cnt
+    dtype: int64
+  - name: dsssAs_Cnt
+    dtype: int64
+  - name: ddsAs_Cnt
+    dtype: int64
+  - name: sssssAs_Cnt
+    dtype: int64
+  - name: sSeH_Cnt
+    dtype: int64
+  - name: dSe_Cnt
+    dtype: int64
+  - name: ssSe_Cnt
+    dtype: int64
+  - name: aaSe_Cnt
+    dtype: int64
+  - name: dssSe_Cnt
+    dtype: int64
+  - name: ssssssSe_Cnt
+    dtype: int64
+  - name: ddssSe_Cnt
+    dtype: int64
+  - name: sBr_Cnt
+    dtype: int64
+  - name: sSnH3_Cnt
+    dtype: int64
+  - name: ssSnH2_Cnt
+    dtype: int64
+  - name: sssSnH_Cnt
+    dtype: int64
+  - name: ssssSn_Cnt
+    dtype: int64
+  - name: sI_Cnt
+    dtype: int64
+  - name: sPbH3_Cnt
+    dtype: int64
+  - name: ssPbH2_Cnt
+    dtype: int64
+  - name: sssPbH_Cnt
+    dtype: int64
+  - name: ssssPb_Cnt
+    dtype: int64
+  - name: sLi_Sum
+    dtype: int64
+  - name: ssBe_Sum
+    dtype: int64
+  - name: ssssBem_Sum
+    dtype: int64
+  - name: sBH2_Sum
+    dtype: int64
+  - name: ssBH_Sum
+    dtype: int64
+  - name: sssB_Sum
+    dtype: int64
+  - name: ssssBm_Sum
+    dtype: int64
+  - name: sCH3_Sum
+    dtype: float64
+  - name: dCH2_Sum
+    dtype: int64
+  - name: ssCH2_Sum
+    dtype: float64
+  - name: tCH_Sum
+    dtype: int64
+  - name: dsCH_Sum
+    dtype: float64
+  - name: aaCH_Sum
+    dtype: float64
+  - name: sssCH_Sum
+    dtype: float64
+  - name: ddC_Sum
+    dtype: int64
+  - name: tsC_Sum
+    dtype: float64
+  - name: dssC_Sum
+    dtype: float64
+  - name: aasC_Sum
+    dtype: float64
+  - name: aaaC_Sum
+    dtype: float64
+  - name: ssssC_Sum
+    dtype: float64
+  - name: sNH3_Sum
+    dtype: float64
+  - name: sNH2_Sum
+    dtype: float64
+  - name: ssNH2_Sum
+    dtype: float64
+  - name: dNH_Sum
+    dtype: int64
+  - name: ssNH_Sum
+    dtype: float64
+  - name: aaNH_Sum
+    dtype: float64
+  - name: tN_Sum
+    dtype: float64
+  - name: sssNH_Sum
+    dtype: int64
+  - name: dsN_Sum
+    dtype: float64
+  - name: aaN_Sum
+    dtype: float64
+  - name: sssN_Sum
+    dtype: float64
+  - name: ddsN_Sum
+    dtype: int64
+  - name: aasN_Sum
+    dtype: float64
+  - name: ssssN_Sum
+    dtype: int64
+  - name: daaN_Sum
+    dtype: int64
+  - name: sOH_Sum
+    dtype: float64
+  - name: dO_Sum
+    dtype: float64
+  - name: ssO_Sum
+    dtype: float64
+  - name: aaO_Sum
+    dtype: float64
+  - name: aOm_Sum
+    dtype: float64
+  - name: sOm_Sum
+    dtype: float64
+  - name: sF_Sum
+    dtype: float64
+  - name: sSiH3_Sum
+    dtype: int64
+  - name: ssSiH2_Sum
+    dtype: int64
+  - name: sssSiH_Sum
+    dtype: int64
+  - name: ssssSi_Sum
+    dtype: int64
+  - name: sPH2_Sum
+    dtype: int64
+  - name: ssPH_Sum
+    dtype: int64
+  - name: sssP_Sum
+    dtype: int64
+  - name: dsssP_Sum
+    dtype: int64
+  - name: ddsP_Sum
+    dtype: int64
+  - name: sssssP_Sum
+    dtype: int64
+  - name: sSH_Sum
+    dtype: int64
+  - name: dS_Sum
+    dtype: int64
+  - name: ssS_Sum
+    dtype: float64
+  - name: aaS_Sum
+    dtype: float64
+  - name: dssS_Sum
+    dtype: float64
+  - name: ddssS_Sum
+    dtype: float64
+  - name: ssssssS_Sum
+    dtype: int64
+  - name: Sm_Sum
+    dtype: int64
+  - name: sCl_Sum
+    dtype: float64
+  - name: sGeH3_Sum
+    dtype: int64
+  - name: ssGeH2_Sum
+    dtype: int64
+  - name: sssGeH_Sum
+    dtype: int64
+  - name: ssssGe_Sum
+    dtype: int64
+  - name: sAsH2_Sum
+    dtype: int64
+  - name: ssAsH_Sum
+    dtype: int64
+  - name: sssAs_Sum
+    dtype: int64
+  - name: dsssAs_Sum
+    dtype: int64
+  - name: ddsAs_Sum
+    dtype: int64
+  - name: sssssAs_Sum
+    dtype: int64
+  - name: sSeH_Sum
+    dtype: int64
+  - name: dSe_Sum
+    dtype: int64
+  - name: ssSe_Sum
+    dtype: int64
+  - name: aaSe_Sum
+    dtype: int64
+  - name: dssSe_Sum
+    dtype: int64
+  - name: ssssssSe_Sum
+    dtype: int64
+  - name: ddssSe_Sum
+    dtype: int64
+  - name: sBr_Sum
+    dtype: int64
+  - name: sSnH3_Sum
+    dtype: int64
+  - name: ssSnH2_Sum
+    dtype: int64
+  - name: sssSnH_Sum
+    dtype: int64
+  - name: ssssSn_Sum
+    dtype: int64
+  - name: sI_Sum
+    dtype: float64
+  - name: sPbH3_Sum
+    dtype: int64
+  - name: ssPbH2_Sum
+    dtype: int64
+  - name: sssPbH_Sum
+    dtype: int64
+  - name: ssssPb_Sum
+    dtype: int64
+  - name: sLi_Avg
+    dtype: int64
+  - name: ssBe_Avg
+    dtype: int64
+  - name: ssssBem_Avg
+    dtype: int64
+  - name: sBH2_Avg
+    dtype: int64
+  - name: ssBH_Avg
+    dtype: int64
+  - name: sssB_Avg
+    dtype: int64
+  - name: ssssBm_Avg
+    dtype: int64
+  - name: sCH3_Avg
+    dtype: float64
+  - name: dCH2_Avg
+    dtype: int64
+  - name: ssCH2_Avg
+    dtype: float64
+  - name: tCH_Avg
+    dtype: int64
+  - name: dsCH_Avg
+    dtype: float64
+  - name: aaCH_Avg
+    dtype: float64
+  - name: sssCH_Avg
+    dtype: float64
+  - name: ddC_Avg
+    dtype: int64
+  - name: tsC_Avg
+    dtype: float64
+  - name: dssC_Avg
+    dtype: float64
+  - name: aasC_Avg
+    dtype: float64
+  - name: aaaC_Avg
+    dtype: float64
+  - name: ssssC_Avg
+    dtype: float64
+  - name: sNH3_Avg
+    dtype: float64
+  - name: sNH2_Avg
+    dtype: float64
+  - name: ssNH2_Avg
+    dtype: float64
+  - name: dNH_Avg
+    dtype: int64
+  - name: ssNH_Avg
+    dtype: float64
+  - name: aaNH_Avg
+    dtype: float64
+  - name: tN_Avg
+    dtype: float64
+  - name: sssNH_Avg
+    dtype: int64
+  - name: dsN_Avg
+    dtype: float64
+  - name: aaN_Avg
+    dtype: float64
+  - name: sssN_Avg
+    dtype: float64
+  - name: ddsN_Avg
+    dtype: int64
+  - name: aasN_Avg
+    dtype: float64
+  - name: ssssN_Avg
+    dtype: int64
+  - name: daaN_Avg
+    dtype: int64
+  - name: sOH_Avg
+    dtype: float64
+  - name: dO_Avg
+    dtype: float64
+  - name: ssO_Avg
+    dtype: float64
+  - name: aaO_Avg
+    dtype: float64
+  - name: aOm_Avg
+    dtype: float64
+  - name: sOm_Avg
+    dtype: float64
+  - name: sF_Avg
+    dtype: float64
+  - name: sSiH3_Avg
+    dtype: int64
+  - name: ssSiH2_Avg
+    dtype: int64
+  - name: sssSiH_Avg
+    dtype: int64
+  - name: ssssSi_Avg
+    dtype: int64
+  - name: sPH2_Avg
+    dtype: int64
+  - name: ssPH_Avg
+    dtype: int64
+  - name: sssP_Avg
+    dtype: int64
+  - name: dsssP_Avg
+    dtype: int64
+  - name: ddsP_Avg
+    dtype: int64
+  - name: sssssP_Avg
+    dtype: int64
+  - name: sSH_Avg
+    dtype: int64
+  - name: dS_Avg
+    dtype: int64
+  - name: ssS_Avg
+    dtype: float64
+  - name: aaS_Avg
+    dtype: float64
+  - name: dssS_Avg
+    dtype: float64
+  - name: ddssS_Avg
+    dtype: float64
+  - name: ssssssS_Avg
+    dtype: int64
+  - name: Sm_Avg
+    dtype: int64
+  - name: sCl_Avg
+    dtype: float64
+  - name: sGeH3_Avg
+    dtype: int64
+  - name: ssGeH2_Avg
+    dtype: int64
+  - name: sssGeH_Avg
+    dtype: int64
+  - name: ssssGe_Avg
+    dtype: int64
+  - name: sAsH2_Avg
+    dtype: int64
+  - name: ssAsH_Avg
+    dtype: int64
+  - name: sssAs_Avg
+    dtype: int64
+  - name: dsssAs_Avg
+    dtype: int64
+  - name: ddsAs_Avg
+    dtype: int64
+  - name: sssssAs_Avg
+    dtype: int64
+  - name: sSeH_Avg
+    dtype: int64
+  - name: dSe_Avg
+    dtype: int64
+  - name: ssSe_Avg
+    dtype: int64
+  - name: aaSe_Avg
+    dtype: int64
+  - name: dssSe_Avg
+    dtype: int64
+  - name: ssssssSe_Avg
+    dtype: int64
+  - name: ddssSe_Avg
+    dtype: int64
+  - name: sBr_Avg
+    dtype: int64
+  - name: sSnH3_Avg
+    dtype: int64
+  - name: ssSnH2_Avg
+    dtype: int64
+  - name: sssSnH_Avg
+    dtype: int64
+  - name: ssssSn_Avg
+    dtype: int64
+  - name: sI_Avg
+    dtype: float64
+  - name: sPbH3_Avg
+    dtype: int64
+  - name: ssPbH2_Avg
+    dtype: int64
+  - name: sssPbH_Avg
+    dtype: int64
+  - name: ssssPb_Avg
+    dtype: int64
+  - name: First Zagreb (ZM1)
+    dtype: int64
+  - name: First Zagreb index by valence vertex degrees (ZM1V)
+    dtype: float64
+  - name: Second Zagreb (ZM2)
+    dtype: int64
+  - name: Second Zagreb index by valence vertex degrees (ZM2V)
+    dtype: float64
+  - name: Polarity (Pol)
+    dtype: int64
+  - name: Narumi Simple Topological (NST)
+    dtype: float64
+  - name: Narumi Harmonic Topological (NHT)
+    dtype: float64
+  - name: Narumi Geometric Topological (NGT)
+    dtype: float64
+  - name: Total structure connectivity (TSC)
+    dtype: float64
+  - name: Wiener (W)
+    dtype: int64
+  - name: Mean Wiener (MW)
+    dtype: float64
+  - name: Xu (Xu)
+    dtype: float64
+  - name: Quadratic (QIndex)
+    dtype: int64
+  - name: Radial centric (RC)
+    dtype: float64
+  - name: Mean Square Distance Balaban (MSDB)
+    dtype: float64
+  - name: Superpendentic (SP)
+    dtype: float64
+  - name: Harary (Har)
+    dtype: float64
+  - name: Log of product of row sums (LPRS)
+    dtype: float64
+  - name: Pogliani (Pog)
+    dtype: float64
+  - name: Schultz Molecular Topological (SMT)
+    dtype: int64
+  - name: Schultz Molecular Topological by valence vertex degrees (SMTV)
+    dtype: float64
+  - name: Mean Distance Degree Deviation (MDDD)
+    dtype: float64
+  - name: Ramification (Ram)
+    dtype: int64
+  - name: Gutman Molecular Topological (GMT)
+    dtype: int64
+  - name: Gutman MTI by valence vertex degrees (GMTV)
+    dtype: float64
+  - name: Average vertex distance degree (AVDD)
+    dtype: float64
+  - name: Unipolarity (UP)
+    dtype: int64
+  - name: Centralization (CENT)
+    dtype: int64
+  - name: Variation (VAR)
+    dtype: int64
+  - name: Molecular electrotopological variation (MEV)
+    dtype: float64
+  - name: Maximal electrotopological positive variation (MEPV)
+    dtype: float64
+  - name: Maximal electrotopological negative variation (MENV)
+    dtype: float64
+  - name: Eccentric connectivity (ECCc)
+    dtype: int64
+  - name: Eccentricity (ECC)
+    dtype: int64
+  - name: Average eccentricity (AECC)
+    dtype: float64
+  - name: Eccentric (DECC)
+    dtype: float64
+  - name: Valence connectivity index chi-0 (vX0)
+    dtype: float64
+  - name: Valence connectivity index chi-1 (vX1)
+    dtype: float64
+  - name: Valence connectivity index chi-2 (vX2)
+    dtype: float64
+  - name: Valence connectivity index chi-3 (vX3)
+    dtype: float64
+  - name: Valence connectivity index chi-4 (vX4)
+    dtype: float64
+  - name: Valence connectivity index chi-5 (vX5)
+    dtype: float64
+  - name: Average valence connectivity index chi-0 (AvX0)
+    dtype: float64
+  - name: Average valence connectivity index chi-1 (AvX1)
+    dtype: float64
+  - name: Average valence connectivity index chi-2 (AvX2)
+    dtype: float64
+  - name: Average valence connectivity index chi-3 (AvX3)
+    dtype: float64
+  - name: Average valence connectivity index chi-4 (AvX4)
+    dtype: float64
+  - name: Average valence connectivity index chi-5 (AvX5)
+    dtype: float64
+  - name: Quasi Wiener (QW)
+    dtype: float64
+  - name: First Mohar (FM)
+    dtype: float64
+  - name: Second Mohar (SM)
+    dtype: float64
+  - name: Spanning tree number (STN)
+    dtype: int64
+  - name: Kier benzene-likeliness index (KBLI)
+    dtype: float64
+  - name: Topological charge index of order 1 (TCI1)
+    dtype: float64
+  - name: Topological charge index of order 2 (TCI2)
+    dtype: float64
+  - name: Topological charge index of order 3 (TCI3)
+    dtype: float64
+  - name: Topological charge index of order 4 (TCI4)
+    dtype: float64
+  - name: Topological charge index of order 5 (TCI5)
+    dtype: float64
+  - name: Topological charge index of order 6 (TCI6)
+    dtype: float64
+  - name: Topological charge index of order 7 (TCI7)
+    dtype: float64
+  - name: Topological charge index of order 8 (TCI8)
+    dtype: float64
+  - name: Topological charge index of order 9 (TCI9)
+    dtype: float64
+  - name: Topological charge index of order 10 (TCI10)
+    dtype: float64
+  - name: Mean topological charge index of order 1 (MTCI1)
+    dtype: float64
+  - name: Mean topological charge index of order 2 (MTCI2)
+    dtype: float64
+  - name: Mean topological charge index of order 3 (MTCI3)
+    dtype: float64
+  - name: Mean topological charge index of order 4 (MTCI4)
+    dtype: float64
+  - name: Mean topological charge index of order 5 (MTCI5)
+    dtype: float64
+  - name: Mean topological charge index of order 6 (MTCI6)
+    dtype: float64
+  - name: Mean topological charge index of order 7 (MTCI7)
+    dtype: float64
+  - name: Mean topological charge index of order 8 (MTCI8)
+    dtype: float64
+  - name: Mean topological charge index of order 9 (MTCI9)
+    dtype: float64
+  - name: Mean topological charge index of order 10 (MTCI10)
+    dtype: float64
+  - name: Global topological charge (GTC)
+    dtype: float64
+  - name: Hyper-distance-path index (HDPI)
+    dtype: int64
+  - name: Reciprocal hyper-distance-path index (RHDPI)
+    dtype: float64
+  - name: Square reciprocal distance sum (SRDS)
+    dtype: float64
+  - name: Modified Randic connectivity (MRC)
+    dtype: float64
+  - name: Balaban centric (BC)
+    dtype: int64
+  - name: Lopping centric (LC)
+    dtype: int64
+  - name: Kier Hall electronegativity (KHE)
+    dtype: float64
+  - name: Sum of topological distances between N..N (STD(N N))
+    dtype: int64
+  - name: Sum of topological distances between N..O (STD(N O))
+    dtype: int64
+  - name: Sum of topological distances between N..S (STD(N S))
+    dtype: int64
+  - name: Sum of topological distances between N..P (STD(N P))
+    dtype: int64
+  - name: Sum of topological distances between N..F (STD(N F))
+    dtype: int64
+  - name: Sum of topological distances between N..Cl (STD(N Cl))
+    dtype: int64
+  - name: Sum of topological distances between N..Br (STD(N Br))
+    dtype: int64
+  - name: Sum of topological distances between N..I (STD(N I))
+    dtype: int64
+  - name: Sum of topological distances between O..O (STD(O O))
+    dtype: int64
+  - name: Sum of topological distances between O..S (STD(O S))
+    dtype: int64
+  - name: Sum of topological distances between O..P (STD(O P))
+    dtype: int64
+  - name: Sum of topological distances between O..F (STD(O F))
+    dtype: int64
+  - name: Sum of topological distances between O..Cl (STD(O Cl))
+    dtype: int64
+  - name: Sum of topological distances between O..Br (STD(O Br))
+    dtype: int64
+  - name: Sum of topological distances between O..I (STD(O I))
+    dtype: int64
+  - name: Sum of topological distances between S..S (STD(S S))
+    dtype: int64
+  - name: Sum of topological distances between S..P (STD(S P))
+    dtype: int64
+  - name: Sum of topological distances between S..F (STD(S F))
+    dtype: int64
+  - name: Sum of topological distances between S..Cl (STD(S Cl))
+    dtype: int64
+  - name: Sum of topological distances between S..Br (STD(S Br))
+    dtype: int64
+  - name: Sum of topological distances between S..I (STD(S I))
+    dtype: int64
+  - name: Sum of topological distances between P..P (STD(P P))
+    dtype: int64
+  - name: Sum of topological distances between P..F (STD(P F))
+    dtype: int64
+  - name: Sum of topological distances between P..Cl (STD(P Cl))
+    dtype: int64
+  - name: Sum of topological distances between P..Br (STD(P Br))
+    dtype: int64
+  - name: Sum of topological distances between P..I (STD(P I))
+    dtype: int64
+  - name: Sum of topological distances between F..F (STD(F F))
+    dtype: int64
+  - name: Sum of topological distances between F..Cl (STD(F Cl))
+    dtype: int64
+  - name: Sum of topological distances between F..Br (STD(F Br))
+    dtype: int64
+  - name: Sum of topological distances between F..I (STD(F I))
+    dtype: int64
+  - name: Sum of topological distances between Cl..Cl (STD(Cl Cl))
+    dtype: int64
+  - name: Sum of topological distances between Cl..Br (STD(Cl Br))
+    dtype: int64
+  - name: Sum of topological distances between Cl..I (STD(Cl I))
+    dtype: int64
+  - name: Sum of topological distances between Br..Br (STD(Br Br))
+    dtype: int64
+  - name: Sum of topological distances between Br..I (STD(Br I))
+    dtype: int64
+  - name: Sum of topological distances between I..I (STD(I I))
+    dtype: int64
+  - name: Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ)
+    dtype: float64
+  - name: Wiener-type index from electronegativity weighted distance matrix (Whete)
+    dtype: float64
+  - name: Wiener-type index from mass weighted distance matrix (Whetm)
+    dtype: float64
+  - name: Wiener-type index from van der waals weighted distance matrix (Whetv)
+    dtype: float64
+  - name: Wiener-type index from polarizability weighted distance matrix (Whetp)
+    dtype: float64
+  - name: Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ)
+    dtype: float64
+  - name: Balaban-type index from electronegativity weighted distance matrix (Jhete)
+    dtype: float64
+  - name: Balaban-type index from mass weighted distance matrix (Jhetm)
+    dtype: float64
+  - name: Balaban-type index from van der waals weighted distance matrix (Jhetv)
+    dtype: float64
+  - name: Balaban-type index from polarizability weighted distance matrix (Jhetp)
+    dtype: float64
+  - name: Topological diameter (TD)
+    dtype: int64
+  - name: Topological radius (TR)
+    dtype: int64
+  - name: Petitjean 2D shape (PJ2DS)
+    dtype: float64
+  - name: Balaban distance connectivity index (J)
+    dtype: float64
+  - name: Solvation connectivity index chi-0 (SCIX0)
+    dtype: float64
+  - name: Solvation connectivity index chi-1 (SCIX1)
+    dtype: float64
+  - name: Solvation connectivity index chi-2 (SCIX2)
+    dtype: float64
+  - name: Solvation connectivity index chi-3 (SCIX3)
+    dtype: float64
+  - name: Solvation connectivity index chi-4 (SCIX4)
+    dtype: float64
+  - name: Solvation connectivity index chi-5 (SCIX5)
+    dtype: float64
+  - name: Connectivity index chi-0 (CIX0)
+    dtype: float64
+  - name: Connectivity chi-1 [Randic connectivity] (CIX1)
+    dtype: float64
+  - name: Connectivity index chi-2 (CIX2)
+    dtype: float64
+  - name: Connectivity index chi-3 (CIX3)
+    dtype: float64
+  - name: Connectivity index chi-4 (CIX4)
+    dtype: float64
+  - name: Connectivity index chi-5 (CIX5)
+    dtype: float64
+  - name: Average connectivity index chi-0 (ACIX0)
+    dtype: float64
+  - name: Average connectivity index chi-1 (ACIX1)
+    dtype: float64
+  - name: Average connectivity index chi-2 (ACIX2)
+    dtype: float64
+  - name: Average connectivity index chi-3 (ACIX3)
+    dtype: float64
+  - name: Average connectivity index chi-4 (ACIX4)
+    dtype: float64
+  - name: Average connectivity index chi-5 (ACIX5)
+    dtype: float64
+  - name: reciprocal distance Randic-type index (RDR)
+    dtype: float64
+  - name: reciprocal distance square Randic-type index (RDSR)
+    dtype: float64
+  - name: 1-path Kier alpha-modified shape index (KAMS1)
+    dtype: float64
+  - name: 2-path Kier alpha-modified shape index (KAMS2)
+    dtype: float64
+  - name: 3-path Kier alpha-modified shape index (KAMS3)
+    dtype: float64
+  - name: Kier flexibility (KF)
+    dtype: float64
+  - name: path/walk 2 - Randic shape index (RSIpw2)
+    dtype: float64
+  - name: path/walk 3 - Randic shape index (RSIpw3)
+    dtype: float64
+  - name: path/walk 4 - Randic shape index (RSIpw4)
+    dtype: float64
+  - name: path/walk 5 - Randic shape index (RSIpw5)
+    dtype: float64
+  - name: E-state topological parameter (ETP)
+    dtype: float64
+  - name: Ring Count 3 (RNGCNT3)
+    dtype: int64
+  - name: Ring Count 4 (RNGCNT4)
+    dtype: int64
+  - name: Ring Count 5 (RNGCNT5)
+    dtype: int64
+  - name: Ring Count 6 (RNGCNT6)
+    dtype: int64
+  - name: Ring Count 7 (RNGCNT7)
+    dtype: int64
+  - name: Ring Count 8 (RNGCNT8)
+    dtype: int64
+  - name: Ring Count 9 (RNGCNT9)
+    dtype: int64
+  - name: Ring Count 10 (RNGCNT10)
+    dtype: int64
+  - name: Ring Count 11 (RNGCNT11)
+    dtype: int64
+  - name: Ring Count 12 (RNGCNT12)
+    dtype: int64
+  - name: Ring Count 13 (RNGCNT13)
+    dtype: int64
+  - name: Ring Count 14 (RNGCNT14)
+    dtype: int64
+  - name: Ring Count 15 (RNGCNT15)
+    dtype: int64
+  - name: Ring Count 16 (RNGCNT16)
+    dtype: int64
+  - name: Ring Count 17 (RNGCNT17)
+    dtype: int64
+  - name: Ring Count 18 (RNGCNT18)
+    dtype: int64
+  - name: Ring Count 19 (RNGCNT19)
+    dtype: int64
+  - name: Ring Count 20 (RNGCNT20)
+    dtype: int64
+  - name: Atom Count (ATMCNT)
+    dtype: int64
+  - name: Bond Count (BNDCNT)
+    dtype: int64
+  - name: Atoms in Ring System (ATMRNGCNT)
+    dtype: int64
+  - name: Bonds in Ring System (BNDRNGCNT)
+    dtype: int64
+  - name: Cyclomatic number (CYCLONUM)
+    dtype: int64
+  - name: Number of ring systems (NRS)
+    dtype: int64
+  - name: Normalized number of ring systems (NNRS)
+    dtype: float64
+  - name: Ring Fusion degree (RFD)
+    dtype: float64
+  - name: Ring perimeter (RNGPERM)
+    dtype: int64
+  - name: Ring bridge count (RNGBDGE)
+    dtype: int64
+  - name: Molecule cyclized degree (MCD)
+    dtype: float64
+  - name: Ring Fusion density (RFDELTA)
+    dtype: float64
+  - name: Ring complexity index (RCI)
+    dtype: float64
+  - name: Van der Waals surface area (VSA)
+    dtype: float64
+  - name: MR1 (MR1)
+    dtype: float64
+  - name: MR2 (MR2)
+    dtype: int64
+  - name: MR3 (MR3)
+    dtype: int64
+  - name: MR4 (MR4)
+    dtype: int64
+  - name: MR5 (MR5)
+    dtype: int64
+  - name: MR6 (MR6)
+    dtype: int64
+  - name: MR7 (MR7)
+    dtype: int64
+  - name: MR8 (MR8)
+    dtype: float64
+  - name: ALOGP1 (ALOGP1)
+    dtype: float64
+  - name: ALOGP2 (ALOGP2)
+    dtype: float64
+  - name: ALOGP3 (ALOGP3)
+    dtype: float64
+  - name: ALOGP4 (ALOGP4)
+    dtype: float64
+  - name: ALOGP5 (ALOGP5)
+    dtype: float64
+  - name: ALOGP6 (ALOGP6)
+    dtype: float64
+  - name: ALOGP7 (ALOGP7)
+    dtype: float64
+  - name: ALOGP8 (ALOGP8)
+    dtype: float64
+  - name: ALOGP9 (ALOGP9)
+    dtype: float64
+  - name: ALOGP10 (ALOGP10)
+    dtype: float64
+  - name: PEOE1 (PEOE1)
+    dtype: float64
+  - name: PEOE2 (PEOE2)
+    dtype: float64
+  - name: PEOE3 (PEOE3)
+    dtype: float64
+  - name: PEOE4 (PEOE4)
+    dtype: float64
+  - name: PEOE5 (PEOE5)
+    dtype: float64
+  - name: PEOE6 (PEOE6)
+    dtype: float64
+  - name: PEOE7 (PEOE7)
+    dtype: float64
+  - name: PEOE8 (PEOE8)
+    dtype: float64
+  - name: PEOE9 (PEOE9)
+    dtype: float64
+  - name: PEOE10 (PEOE10)
+    dtype: float64
+  - name: PEOE11 (PEOE11)
+    dtype: float64
+  - name: PEOE12 (PEOE12)
+    dtype: float64
+  - name: PEOE13 (PEOE13)
+    dtype: float64
+  - name: PEOE14 (PEOE14)
+    dtype: float64
+  - name: canvasUID
+    dtype: int64
+  - name: pcp
+    dtype: string
+  - name: molt5
+    struct:
+    - name: generated_text
+      dtype: string
+  splits:
+  - name: train
+    num_bytes: 6267479
+    num_examples: 1209
+  - name: test
+    num_bytes: 789707
+    num_examples: 152
+  - name: val
+    num_bytes: 787960
+    num_examples: 151
+  download_size: 3286652
+  dataset_size: 7845146
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: data/train-*
+  - split: test
+    path: data/test-*
+  - split: val
+    path: data/val-*
+---

data/test-00000-of-00001.parquet

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data/val-00000-of-00001.parquet

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