|
--- |
|
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-* |
|
--- |
|
|
