---
dataset_info:
  features:
  - name: title
    dtype: string
  - name: canonical_smiles
    dtype: string
  - name: labels
    dtype: int64
  splits:
  - name: test
    num_bytes: 140926
    num_examples: 2048
  download_size: 74190
  dataset_size: 140926
configs:
- config_name: default
  data_files:
  - split: test
    path: data/test-*
license: cc-by-nc-sa-4.0
task_categories:
- text-classification
language:
- en
tags:
- chemistry
- pubchem
- SMILES
- chemteb
size_categories:
- 1K<n<10K
pretty_name: PubChem Canonical SMILES and Titles Pair Classification
---
# PubChem Canonical SMILES and Titles Pair Classification
This dataset contains pairs of canonical SMILES strings and their corresponding entity titles, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the title correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from PubChem ([ChEBI](https://www.ebi.ac.uk/chebi/) source), and it provides valuable information for tasks involving chemical entity matching.