README.md

---
license: cc-by-4.0
dataset_info:
- config_name: docking_results
  features:
  - name: smiles
    dtype: string
  - name: zincid
    dtype: string
  - name: score
    dtype: float64
  splits:
  - name: train
    num_bytes: 43660706035
    num_examples: 568639652
  download_size: 19530531814
  dataset_size: 43660706035
- config_name: invitro_results
  features:
  - name: zincid
    dtype: string
  - name: '% sigma2 binding at 1 uM'
    dtype: string
  - name: '% sigma1 binding at 1 uM'
    dtype: string
  - name: sigma2 pKi
    dtype: string
  - name: sigma1 pKi
    dtype: string
  - name: smiles
    dtype: string
  - name: score
    dtype: float64
  splits:
  - name: train
    num_bytes: 50604
    num_examples: 506
  download_size: 27145
  dataset_size: 50604
- config_name: poses_top500k
  features:
  - name: Name
    dtype: string
  - name: Protonation
    dtype: string
  - name: Long_Name
    dtype: string
  - name: FlexRecCode
    dtype: float64
  - name: Number
    dtype: float64
  - name: Ligand_Source_File
    dtype: string
  - name: Rank
    dtype: float64
  - name: Setnum
    dtype: float64
  - name: Matchnum
    dtype: float64
  - name: Cloud
    dtype: float64
  - name: Electrostatic
    dtype: float64
  - name: Gist
    dtype: float64
  - name: Van_der_Waals
    dtype: float64
  - name: Ligand_Polar_Desolv
    dtype: float64
  - name: Ligand_Apolar_Desolv
    dtype: float64
  - name: Internal_Energy
    dtype: float64
  - name: Receptor_Energy
    dtype: float64
  - name: Receptor_Desolvation
    dtype: float64
  - name: Receptor_Hydrophobic
    dtype: float64
  - name: Total_Energy
    dtype: float64
  - name: Ligand_Charge
    dtype: float64
  - name: Arbitrary
    dtype: float64
  - name: Ligand_Energy
    dtype: float64
  - name: mol_block
    dtype: string
  - name: SMILES
    dtype: string
  - name: score
    dtype: float64
  splits:
  - name: train
    num_bytes: 2357780721
    num_examples: 500000
  download_size: 1045562740
  dataset_size: 2357780721
configs:
- config_name: docking_results
  data_files:
  - split: train
    path: docking_results/train-*
- config_name: invitro_results
  data_files:
  - split: train
    path: invitro_results/train-*
- config_name: poses_top500k
  data_files:
  - split: train
    path: poses_top500k/train-*
---