README.md

---
dataset_info:
  features:
  - name: compound_id
    dtype: string
  - name: SMILES
    dtype: string
  - name: toxicity_NR-Aromatase
    dtype: int64
  - name: split
    dtype: string
  - name: SMILES_ORIGINAL
    dtype: string
  - name: IMAGE
    dtype: image
  - name: SELFIES
    dtype: string
  - name: InChIKey
    dtype: string
  - name: IUPAC
    dtype: string
  - name: template_original
    dtype: string
  - name: template
    dtype: string
  splits:
  - name: train
    num_bytes: 1109155031.5
    num_examples: 72828
  - name: test
    num_bytes: 511633115.125
    num_examples: 33159
  - name: valid
    num_bytes: 185716706.875
    num_examples: 11025
  download_size: 1739223771
  dataset_size: 1806504853.5
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
  - split: test
    path: data/test-*
  - split: valid
    path: data/valid-*
---