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---
dataset_info:
features:
- name: description
dtype: string
- name: canonical_smiles
dtype: string
- name: labels
dtype: int64
splits:
- name: test
num_bytes: 395996
num_examples: 2048
download_size: 180719
dataset_size: 395996
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 Descriptions Pair Classification
---
# PubChem Canonical SMILES and Descriptions Pair Classification
This dataset contains pairs of canonical 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. |