--- license: cc0-1.0 configs: - config_name: Bioactivity_report_QM9 data_files: - split: train path: Bioactivity_report_QM9/data/train-* - split: validation path: Bioactivity_report_QM9/data/validation-* - split: test path: Bioactivity_report_QM9/data/test-* dataset_info: config_name: Bioactivity_report_QM9 features: - name: ID dtype: string - name: MolWt dtype: float64 - name: ClogP dtype: float64 - name: TPSA dtype: float64 - name: HBD dtype: int64 - name: HBA dtype: int64 - name: NumRotatableBonds dtype: int64 - name: RingCount dtype: int64 - name: FractionCSP3 dtype: float64 - name: Rotational_Constant_A dtype: float64 - name: Rotational_Constant_B dtype: float64 - name: Rotational_Constant_C dtype: float64 - name: Dipole_Moment dtype: float64 - name: Isotropic_polarizability dtype: float64 - name: Energy_of_HOMO dtype: float64 - name: Energy_of_LUMO dtype: float64 - name: LUMO_HOMO_GAP dtype: float64 - name: Electronic_spatial_extent dtype: float64 - name: Zero_point_vibrational_energy dtype: float64 - name: Internal_energy_at_0_K dtype: float64 - name: Internal_energy_at_298.15_K dtype: float64 - name: Enthalpy_at_298.15_K dtype: float64 - name: Free_energy_at_298.15_K dtype: float64 - name: Heat_capacity_at_298.15_K dtype: float64 - name: ECFP_0 dtype: int64 - name: ECFP_1 dtype: int64 - name: ECFP_2 dtype: int64 - name: ECFP_3 dtype: int64 - name: ECFP_4 dtype: int64 - name: ECFP_5 dtype: int64 - name: ECFP_6 dtype: int64 - name: ECFP_7 dtype: int64 - name: ECFP_8 dtype: int64 - name: ECFP_9 dtype: int64 - name: ECFP_10 dtype: int64 - name: ECFP_11 dtype: int64 - name: ECFP_12 dtype: int64 - name: ECFP_13 dtype: int64 - name: ECFP_14 dtype: int64 - name: ECFP_15 dtype: int64 - name: ECFP_16 dtype: int64 - name: ECFP_17 dtype: int64 - name: ECFP_18 dtype: int64 - name: ECFP_19 dtype: int64 - name: ECFP_20 dtype: int64 - name: ECFP_21 dtype: int64 - name: ECFP_22 dtype: int64 - name: ECFP_23 dtype: int64 - name: ECFP_24 dtype: int64 - name: ECFP_25 dtype: int64 - name: ECFP_26 dtype: int64 - name: ECFP_27 dtype: int64 - name: ECFP_28 dtype: int64 - name: ECFP_29 dtype: int64 - name: ECFP_30 dtype: int64 - name: ECFP_31 dtype: int64 - name: ECFP_32 dtype: int64 - name: ECFP_33 dtype: int64 - name: ECFP_34 dtype: int64 - name: ECFP_35 dtype: int64 - name: ECFP_36 dtype: int64 - name: ECFP_37 dtype: int64 - name: ECFP_38 dtype: int64 - name: ECFP_39 dtype: int64 - name: ECFP_40 dtype: int64 - name: ECFP_41 dtype: int64 - name: ECFP_42 dtype: int64 - name: ECFP_43 dtype: int64 - name: ECFP_44 dtype: int64 - name: ECFP_45 dtype: int64 - name: ECFP_46 dtype: int64 - name: ECFP_47 dtype: int64 - name: ECFP_48 dtype: int64 - name: ECFP_49 dtype: int64 - name: ECFP_50 dtype: int64 - name: ECFP_51 dtype: int64 - name: ECFP_52 dtype: int64 - name: ECFP_53 dtype: int64 - name: ECFP_54 dtype: int64 - name: ECFP_55 dtype: int64 - name: ECFP_56 dtype: int64 - name: ECFP_57 dtype: int64 - name: ECFP_58 dtype: int64 - name: ECFP_59 dtype: int64 - name: ECFP_60 dtype: int64 - name: ECFP_61 dtype: int64 - name: ECFP_62 dtype: int64 - name: ECFP_63 dtype: int64 - name: ECFP_64 dtype: int64 - name: ECFP_65 dtype: int64 - name: ECFP_66 dtype: int64 - name: ECFP_67 dtype: int64 - name: ECFP_68 dtype: int64 - name: ECFP_69 dtype: int64 - name: ECFP_70 dtype: int64 - name: ECFP_71 dtype: int64 - name: ECFP_72 dtype: int64 - name: ECFP_73 dtype: int64 - name: ECFP_74 dtype: int64 - name: ECFP_75 dtype: int64 - name: ECFP_76 dtype: int64 - name: ECFP_77 dtype: int64 - name: ECFP_78 dtype: int64 - name: ECFP_79 dtype: int64 - name: ECFP_80 dtype: int64 - name: ECFP_81 dtype: int64 - name: ECFP_82 dtype: int64 - name: ECFP_83 dtype: int64 - name: ECFP_84 dtype: int64 - name: ECFP_85 dtype: int64 - name: ECFP_86 dtype: int64 - name: ECFP_87 dtype: int64 - name: ECFP_88 dtype: int64 - name: ECFP_89 dtype: int64 - name: ECFP_90 dtype: int64 - name: ECFP_91 dtype: int64 - name: ECFP_92 dtype: int64 - name: ECFP_93 dtype: int64 - name: ECFP_94 dtype: int64 - name: ECFP_95 dtype: int64 - name: ECFP_96 dtype: int64 - name: ECFP_97 dtype: int64 - name: ECFP_98 dtype: int64 - name: ECFP_99 dtype: int64 - name: ECFP_100 dtype: int64 - name: ECFP_101 dtype: int64 - name: ECFP_102 dtype: int64 - name: ECFP_103 dtype: int64 - name: ECFP_104 dtype: int64 - name: ECFP_105 dtype: int64 - name: ECFP_106 dtype: int64 - name: ECFP_107 dtype: int64 - name: ECFP_108 dtype: int64 - name: ECFP_109 dtype: int64 - name: ECFP_110 dtype: int64 - name: ECFP_111 dtype: int64 - name: ECFP_112 dtype: int64 - name: ECFP_113 dtype: int64 - name: ECFP_114 dtype: int64 - name: ECFP_115 dtype: int64 - name: ECFP_116 dtype: int64 - name: ECFP_117 dtype: int64 - name: ECFP_118 dtype: int64 - name: ECFP_119 dtype: int64 - name: ECFP_120 dtype: int64 - name: ECFP_121 dtype: int64 - name: ECFP_122 dtype: int64 - name: ECFP_123 dtype: int64 - name: ECFP_124 dtype: int64 - name: ECFP_125 dtype: int64 - name: ECFP_126 dtype: int64 - name: ECFP_127 dtype: int64 - name: ECFP_128 dtype: int64 - name: ECFP_129 dtype: int64 - name: ECFP_130 dtype: int64 - 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