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---
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. |