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Parent(s):
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Upload README.md with huggingface_hub
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README.md
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@@ -32,16 +32,108 @@ dataset_info:
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features:
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- name: representation_type
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dtype: string
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| 35 |
- name: representation
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dtype: string
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- name: __index_level_0__
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dtype: int64
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splits:
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- name: train
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-
num_bytes:
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num_examples: 82337
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-
download_size:
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-
dataset_size:
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- config_name: rdkit_feat_0
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features:
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- name: tert-butyloxycarbonyl_count
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features:
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- name: representation_type
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dtype: string
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- name: num_valence_electrons
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dtype: int64
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- name: rotable_proportion
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dtype: float64
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- name: non_rotable_proportion
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dtype: float64
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- name: num_unspecified_bond
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dtype: float64
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- name: num_single_bonds
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dtype: float64
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- name: num_double_bonds
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dtype: float64
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- name: num_triple_bonds
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dtype: float64
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- name: num_quadruple_bonds
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dtype: float64
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- name: num_quintuple_bonds
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dtype: float64
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- name: num_hextuple_bonds
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dtype: float64
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+
- name: num_oneandahalf_bonds
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dtype: float64
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- name: num_twoandahalf_bonds
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dtype: float64
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- name: num_threeandahalf_bonds
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dtype: float64
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- name: num_fourandahalf_bonds
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dtype: float64
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- name: num_fiveandahalf_bonds
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dtype: float64
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+
- name: num_aromatic_bonds
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dtype: float64
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+
- name: num_ionic_bonds
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dtype: float64
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+
- name: num_hydrogen_bonds
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dtype: float64
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+
- name: num_threecenter_bonds
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dtype: float64
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- name: num_dativeone_bonds
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dtype: float64
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- name: num_dative_bonds
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dtype: float64
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- name: num_other_bonds
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dtype: float64
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- name: num_zero_bonds
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dtype: float64
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- name: num_bonds
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dtype: int64
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- name: molecular_formula
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dtype: string
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- name: monoisotopic_molecular_mass
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dtype: float64
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- name: carbon_mass
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dtype: float64
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- name: hydrogen_mass
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dtype: float64
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- name: nitrogen_mass
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dtype: float64
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- name: oxygen_mass
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dtype: float64
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- name: num_carbon_atoms
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dtype: int64
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- name: num_hydrogen_atoms
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dtype: int64
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- name: num_nitrogen_atoms
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dtype: int64
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- name: num_oxygen_atoms
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dtype: int64
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- name: num_hydrogen_bond_acceptors
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dtype: int64
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- name: num_hydrogen_bond_donors
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dtype: int64
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- name: num_lipinski_violations
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dtype: int64
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- name: inertial_shape_factor
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dtype: float64
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- name: eccentricity
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dtype: float64
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- name: asphericity
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dtype: float64
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- name: npr1_value
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dtype: float64
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- name: npr2_value
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dtype: float64
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| 119 |
+
- name: pmi1_value
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dtype: float64
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| 121 |
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- name: pmi2_value
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dtype: float64
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- name: pmi3_value
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dtype: float64
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+
- name: num_chiral_centers
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dtype: int64
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- name: representation
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dtype: string
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- name: __index_level_0__
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dtype: int64
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splits:
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| 132 |
- name: train
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| 133 |
+
num_bytes: 41619636
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| 134 |
num_examples: 82337
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| 135 |
+
download_size: 16321406
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| 136 |
+
dataset_size: 41619636
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| 137 |
- config_name: rdkit_feat_0
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features:
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- name: tert-butyloxycarbonyl_count
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