README.md

metadata

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