size_categories:100M<n<1B language:en license:mit region:us
---
license: mit
language:
- en
pretty_name: smiles-transformer-dataset
size_categories:
- 100M<n<1B
dataset_info:
  features:
  - name: text
    dtype: string
  - name: formula
    dtype: string
  - name: NumHDonors
    dtype: int64
  - name: NumHAcceptors
    dtype: int64
  - name: MolLogP
    dtype: float64
  - name: NumHeteroatoms
    dtype: int64
  - name: RingCount
    dtype: int64
  - name: NumRotatableBonds
    dtype: int64
  - name: NumAromaticBonds
    dtype: int64
  - name: NumAcidGroups
    dtype: int64
  - name: NumBasicGroups
    dtype: int64
  - name: Apol
    dtype: float64
  splits:
  - name: train
    num_bytes: 136431671689
    num_examples: 908086717
  - name: test
    num_bytes: 7437928022
    num_examples: 50487919
  - name: validation
    num_bytes: 7621324737
    num_examples: 50605067
  download_size: 34998665406
  dataset_size: 151490924448
---

# smiles-transformers dataset

  TODO: Add references to the datasets we curated

## dataset features

  - name: text
    - Molecule SMILES : string
  - name: formula
    - Molecular formula : string
  - name: NumHDonors
    - Number of hidrogen bond donors : int
  - name: NumHAcceptors
    - Number of hidrogen bond acceptors : int
  - name: MolLogP
    - Wildman-Crippen LogP : float
  - name: NumHeteroatoms
    - Number of hetero atoms: int
  - name: RingCount
    - Number of rings : int
  - name: NumRotatableBonds
    - Number of rotable bonds : int
  - name: NumAromaticBonds
    - Number of aromatic bonds : int
  - name: NumAcidGroups
    - Number of acid groups : int
  - name: NumBasicGroups
    - Number of basic groups : int
  - name: Apol

## citation information