README.md

---
dataset_info:
  features:
  - name: SMILES
    dtype: string
  - name: Deep SMILES
    dtype: string
  - name: SELFIES
    dtype: string
  - name: SAFE
    dtype: string
  - name: Albuterol_Similarity
    dtype: float64
  - name: Amlodipine_MPO
    dtype: float64
  - name: Celecoxib_Rediscovery
    dtype: float64
  - name: Deco Hop
    dtype: float64
  - name: DRD2
    dtype: float64
  - name: Fexofenadine_MPO
    dtype: float64
  - name: GSK3B
    dtype: float64
  - name: Isomers_C7H8N2O2
    dtype: float64
  - name: Isomers_C9H10N2O2PF2Cl
    dtype: float64
  - name: JNK3
    dtype: float64
  - name: Median 1
    dtype: float64
  - name: Median 2
    dtype: float64
  - name: Mestranol_Similarity
    dtype: float64
  - name: Osimertinib_MPO
    dtype: float64
  - name: Perindopril_MPO
    dtype: float64
  - name: Ranolazine_MPO
    dtype: float64
  - name: Scaffold Hop
    dtype: float64
  - name: Sitagliptin_MPO
    dtype: float64
  - name: Thiothixene_Rediscovery
    dtype: float64
  - name: Troglitazone_Rediscovery
    dtype: float64
  - name: Valsartan_SMARTS
    dtype: float64
  - name: Zaleplon_MPO
    dtype: float64
  - name: docking_parp1
    dtype: float64
  - name: docking_fa7
    dtype: float64
  - name: docking_5ht1b
    dtype: float64
  - name: docking_jak2
    dtype: float64
  - name: docking_braf
    dtype: float64
  splits:
  - name: train
    num_bytes: 117163426
    num_examples: 214397
  - name: validation
    num_bytes: 5071388
    num_examples: 10000
  download_size: 63283292
  dataset_size: 122234814
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
  - split: validation
    path: data/validation-*
---