---
dataset_info:
  features:
  - name: description
    dtype: string
  - name: isomeric_smiles
    dtype: string
  - name: labels
    dtype: int64
  splits:
  - name: test
    num_bytes: 528788
    num_examples: 2048
  download_size: 238172
  dataset_size: 528788
configs:
- config_name: default
  data_files:
  - split: test
    path: data/test-*
task_categories:
- text-classification
language:
- en
tags:
- chemistry
- pubchem
- chemteb
pretty_name: PubChem Isomeric SMILES and Descriptions Pair Classification
size_categories:
- 1K<n<10K
license: cc-by-nc-sa-4.0
---
# PubChem Isomeric SMILES and Descriptions Pair Classification
This dataset contains pairs of isomeric SMILES strings and their corresponding descriptions, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the description 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 and description analysis.