README.md

metadata

dataset_info:
  features:
    - name: SMILE
      dtype: string
    - name: SELFIE
      dtype: string
  splits:
    - name: train
      num_bytes: 351931924.06659317
      num_examples: 1273077
    - name: val
      num_bytes: 21949894.491152223
      num_examples: 79564
    - name: test
      num_bytes: 65951655.37470361
      num_examples: 238694
  download_size: 148629975
  dataset_size: 439833473.932449
configs:
  - config_name: default
    data_files:
      - split: train
        path: data/train-*
      - split: val
        path: data/val-*
      - split: test
        path: data/test-*

Dataset Card for Guacamol

Dataset from the Guacamol benchmark (paper).

Dataset contains two columns, SMILE and SELFIE. Splits are identical to original splits, however, any SMILE that could not be converted to a SELFIE was dropped. Likewise, any SELFIE in the val/test splits that contained a token not found in the train split was dropped.

Can be used with this tokenizer.