README.md

metadata

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 source), and it provides valuable information for tasks involving chemical entity matching.