size_categories:10K<n<100K format:parquet modality:tabular modality:text library:datasets library:pandas library:mlcroissant library:polars region:us
---
dataset_info:
  features:
  - name: 'Unnamed: 0'
    dtype: int64
  - name: id
    dtype: int64
  - name: buildingblock1_smiles
    dtype: string
  - name: buildingblock2_smiles
    dtype: string
  - name: buildingblock3_smiles
    dtype: string
  - name: molecule_smiles
    dtype: string
  - name: protein_name
    dtype: string
  - name: binds
    dtype: int64
  - name: molecule
    dtype: string
  - name: ecfp
    dtype: string
  - name: reactivity
    dtype: float64
  - name: atomic_num
    dtype: int64
  - name: molecular weight
    dtype: float64
  - name: Steric strain
    dtype: int64
  - name: LogP
    dtype: float64
  - name: TPSA
    dtype: float64
  - name: NHBD
    dtype: int64
  - name: NHBA
    dtype: int64
  - name: planarity
    dtype: int64
  - name: PSA
    dtype: float64
  - name: QED
    dtype: float64
  - name: BRD4
    dtype: float64
  - name: HSA
    dtype: float64
  - name: sEH
    dtype: float64
  - name: BRD4.1
    dtype: float64
  - name: HSA.1
    dtype: float64
  - name: sEH.1
    dtype: float64
  splits:
  - name: train
    num_bytes: 204976649
    num_examples: 59058
  download_size: 27493403
  dataset_size: 204976649
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
---
