---
dataset_info:
  features:
  - name: title
    dtype: string
  - name: isomeric_smiles
    dtype: string
  - name: labels
    dtype: int64
  splits:
  - name: test
    num_bytes: 226285
    num_examples: 2048
  download_size: 111702
  dataset_size: 226285
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
pretty_name: PubChem Isomeric SMILES and Titles Pair Classification
size_categories:
- 1K<n<10K
---
# PubChem Isomeric SMILES and Titles Pair Classification
This dataset contains pairs of isomeric 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.