---
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-*
---