metadata
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