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@@ -4226,4178 +4226,3 @@ This pipeline transforms raw .xyz molecular files into a structured ML-ready for
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  This project is licensed under CC0 (for use with QM9 which is public domain). Attribution is appreciated but not required.
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-
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-
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- ---
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- license: cc0-1.0
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- configs:
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- - config_name: Bioactivity_report_QM9
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- data_files:
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- - split: train
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- path: Bioactivity_report_QM9/data/train-*
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- - split: validation
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- path: Bioactivity_report_QM9/data/validation-*
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- - split: test
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- path: Bioactivity_report_QM9/data/test-*
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- dataset_info:
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- config_name: Bioactivity_report_QM9
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- features:
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- - name: ID
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- dtype: string
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- - name: MolWt
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- dtype: float64
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- - name: ClogP
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- dtype: float64
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- - name: TPSA
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- dtype: float64
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- - name: HBD
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- dtype: int64
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- - name: HBA
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- dtype: int64
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- - name: NumRotatableBonds
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- dtype: int64
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- - name: RingCount
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- dtype: int64
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- - name: FractionCSP3
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- dtype: float64
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- - name: Rotational_Constant_A
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- dtype: float64
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- - name: Rotational_Constant_B
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- dtype: float64
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- - name: Rotational_Constant_C
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- dtype: float64
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- - name: Dipole_Moment
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- dtype: float64
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- - name: Isotropic_polarizability
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- dtype: float64
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- - name: Energy_of_HOMO
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- dtype: float64
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- - name: Energy_of_LUMO
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- dtype: float64
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- - name: LUMO_HOMO_GAP
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- dtype: float64
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- - name: Electronic_spatial_extent
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- dtype: float64
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- - name: Zero_point_vibrational_energy
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- dtype: float64
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- - name: Internal_energy_at_0_K
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- dtype: float64
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- - name: Internal_energy_at_298.15_K
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- dtype: float64
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- - name: Enthalpy_at_298.15_K
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- dtype: float64
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- - name: Free_energy_at_298.15_K
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- dtype: float64
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- - name: Heat_capacity_at_298.15_K
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- dtype: float64
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- - name: ECFP_0
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- dtype: int64
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- - name: ECFP_1
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- dtype: int64
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- - name: ECFP_2
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- dtype: int64
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- - name: ECFP_3
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- dtype: int64
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- dtype: int64
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- dtype: int64
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- dtype: int64
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- dataset_size: 2220505505
8403
- ---
 
4226
  This project is licensed under CC0 (for use with QM9 which is public domain). Attribution is appreciated but not required.
4227
 
4228