ZINC20 / README.md
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metadata
dataset_info:
  features:
    - name: smiles
      dtype: large_string
    - name: zinc_id
      dtype: int64
    - name: SELFIES
      dtype: string
  splits:
    - name: train
      num_bytes: 393170565049
      num_examples: 1538340669
    - name: val
      num_bytes: 47753116448
      num_examples: 192292584
    - name: test
      num_bytes: 46114402425
      num_examples: 192292584
  download_size: 174349539018
  dataset_size: 487038083922
configs:
  - config_name: default
    data_files:
      - split: train
        path: data/train-*
      - split: val
        path: data/val-*
      - split: test
        path: data/test-*
license: mit
tags:
  - chemistry
  - biology
  - medical
size_categories:
  - 1B<n<10B

ZINC20 Dataset with SELFIES added. Any smile that could not be successfully converted was dropped from the dataset.

Every tranch was downloaded, this is not the ~1B example ML subset from https://files.docking.org/zinc20-ML/.

The dataset was entirely shuffled then split into 80%/10%/10% splits for train/val/test.

A file vocab.csv is in the root of the reposity that contains all of the SELFIES tokens found in the data, with [START], [STOP], and [PAD] added.