README.md

metadata

language:
  - en
license: cc-by-nc-sa-4.0
size_categories:
  - 100K<n<1M
pretty_name: CoconutDB SMILES to Formula Bitext Mining
dataset_info:
  features:
    - name: formula
      dtype: string
    - name: smiles
      dtype: string
  splits:
    - name: test
      num_bytes: 65624656
      num_examples: 621631
  download_size: 31890909
  dataset_size: 65624656
configs:
  - config_name: default
    data_files:
      - split: test
        path: data/test-*
tags:
  - chemistry
  - coconutdb
  - SMILES
  - chemteb

CoconutDB SMILES to Formula Bitext Mining

This dataset consists of two lists: one containing both isomeric and canonical SMILES strings, and the other containing the corresponding molecular formulas of chemical entities, sourced from CoconutDB. The primary task is to identify matching pairs between the SMILES strings and their molecular formulas. Each SMILES string from the first list should be accurately aligned with its corresponding molecular formula from the second list.