metadata
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-*