metadata
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: 1098896649
num_examples: 1228690
- name: valid
num_bytes: 68629127
num_examples: 76842
- name: test
num_bytes: 205923041
num_examples: 230304
download_size: 730840130
dataset_size: 1373448817
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: valid
path: data/valid-*
- split: test
path: data/test-*