README.md

---
dataset_info:
  features:
  - name: SMILES
    dtype: string
  - name: Deep SMILES
    dtype: string
  - name: SELFIES
    dtype: string
  - name: SAFE
    dtype: string
  - name: Group SELFIES
    dtype: string
  - name: DBPP
    dtype: float64
  - name: RA
    dtype: float64
  - name: SYBA
    dtype: float64
  - name: QED
    dtype: float64
  - name: SA
    dtype: float64
  - name: NP
    dtype: float64
  - name: logP
    dtype: float64
  - name: Weight
    dtype: float64
  - name: Rings
    dtype: float64
  - name: gsk3b_current
    dtype: float64
  - name: jnk3_current
    dtype: float64
  - name: drd2_current
    dtype: float64
  - name: Celecoxib
    dtype: float64
  - name: Troglitazone
    dtype: float64
  - name: Thiothixene
    dtype: float64
  - name: Aripiprazole
    dtype: float64
  - name: Albuterol
    dtype: float64
  - name: Mestranol
    dtype: float64
  - name: Median 1
    dtype: float64
  - name: Median 2
    dtype: float64
  - name: c7h8n2o2
    dtype: float64
  - name: c9h10n2o2pf2cl
    dtype: float64
  - name: Osimertinib
    dtype: float64
  - name: Fexofenadine
    dtype: float64
  - name: Ranolazine
    dtype: float64
  - name: Perindopril
    dtype: float64
  - name: Amlodipine
    dtype: float64
  - name: Sitagliptin
    dtype: float64
  - name: Zaleplon
    dtype: float64
  - name: valsartan_smarts
    dtype: float64
  - name: Deco Hop
    dtype: float64
  - name: Scaffold Hop
    dtype: float64
  - name: Penalized logP
    dtype: float64
  splits:
  - name: train
    num_bytes: 76605279
    num_examples: 99714
  - name: valid
    num_bytes: 612963852
    num_examples: 797714
  - name: test
    num_bytes: 77388218
    num_examples: 99715
  download_size: 408654810
  dataset_size: 766957349
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
  - split: valid
    path: data/valid-*
  - split: test
    path: data/test-*
---