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nmrexp

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nmrexp
File size: 3,019 Bytes
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---
dataset_info:
- config_name: full
  features:
  - name: Filename
    dtype: string
  - name: SMILES
    dtype: string
  - name: Page_in_file_mol
    dtype: float64
  - name: Page_in_file_para
    dtype: int64
  - name: Location_in_page_mol
    dtype: string
  - name: Location_in_page_para
    dtype: string
  - name: NMR_type
    dtype: string
  - name: NMR_frequency
    dtype: string
  - name: NMR_solvent
    dtype: string
  - name: NMR_shift_text
    dtype: string
  - name: NMR_note
    dtype: string
  - name: NMR_processed
    dtype: string
  - name: Atom_number
    dtype: int64
  - name: Atom_number_diff_env
    dtype: int64
  - name: Atom_number_abstract
    dtype: float64
  splits:
  - name: train
    num_bytes: 2307351652
    num_examples: 3372987
  download_size: 656926319
  dataset_size: 2307351652
- config_name: ml_ready
  features:
  - name: Filename
    dtype: string
  - name: SMILES
    dtype: string
  - name: Page_in_file_mol
    dtype: float64
  - name: Page_in_file_para
    dtype: int64
  - name: Location_in_page_mol
    dtype: string
  - name: Location_in_page_para
    dtype: string
  - name: NMR_type
    dtype: string
  - name: NMR_frequency
    dtype: string
  - name: NMR_solvent
    dtype: string
  - name: NMR_shift_text
    dtype: string
  - name: NMR_note
    dtype: string
  - name: NMR_processed
    dtype: string
  - name: Atom_number
    dtype: int64
  - name: Atom_number_diff_env
    dtype: int64
  - name: Atom_number_abstract
    dtype: float64
  splits:
  - name: train
    num_bytes: 1863153549
    num_examples: 2853590
  download_size: 524596502
  dataset_size: 1863153549
- config_name: validated
  features:
  - name: Filename
    dtype: large_string
  - name: SMILES
    dtype: large_string
  - name: Page_in_file_mol
    dtype: int64
  - name: Page_in_file_para
    dtype: int64
  - name: Location_in_page_mol
    dtype: large_string
  - name: Location_in_page_para
    dtype: large_string
  - name: NMR_type
    dtype: large_string
  - name: NMR_frequency
    dtype: large_string
  - name: NMR_solvent
    dtype: large_string
  - name: NMR_shift_text
    dtype: large_string
  - name: NMR_note
    dtype: large_string
  - name: NMR_processed
    dtype: large_string
  - name: Atom_number
    dtype: int64
  - name: Atom_number_diff_env
    dtype: int64
  - name: Atom_number_abstract
    dtype: int64
  - name: smiles_actual
    dtype: large_string
  - name: text_in_pdf
    dtype: large_string
  - name: nmr_frequency_right
    dtype: large_string
  - name: nmr_solvent_right
    dtype: large_string
  - name: nmr_processed_right
    dtype: large_string
  - name: is_same_molecule
    dtype: bool
  - name: is_same_skeleton
    dtype: bool
  - name: num_chiral_centers
    dtype: int64
  splits:
  - name: train
    num_bytes: 290741
    num_examples: 300
  - name: test
    num_bytes: 98905
    num_examples: 200
  download_size: 175952
  dataset_size: 389646
configs:
- config_name: ml_ready
  data_files:
  - split: train
    path: ml_ready/train-*
---