README.md

metadata

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