metadata
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-*