README.md

metadata

language:
  - en
license: cc-by-nc-sa-4.0
size_categories:
  - 100K<n<1M
task_categories:
  - text-classification
pretty_name: Coconut Retrieval
dataset_info:
  - config_name: corpus
    features:
      - name: _id
        dtype: string
      - name: title
        dtype: string
      - name: text
        dtype: string
    splits:
      - name: corpus
        num_bytes: 67903726
        num_examples: 621576
    download_size: 30910233
    dataset_size: 67903726
  - config_name: default
    features:
      - name: query-id
        dtype: string
      - name: corpus-id
        dtype: string
      - name: score
        dtype: int64
    splits:
      - name: test
        num_bytes: 20543209
        num_examples: 621576
    download_size: 8157466
    dataset_size: 20543209
  - config_name: queries
    features:
      - name: _id
        dtype: string
      - name: text
        dtype: string
    splits:
      - name: queries
        num_bytes: 2309244
        num_examples: 84938
    download_size: 1395933
    dataset_size: 2309244
configs:
  - config_name: corpus
    data_files:
      - split: corpus
        path: corpus/corpus-*
  - config_name: default
    data_files:
      - split: test
        path: data/test-*
  - config_name: queries
    data_files:
      - split: queries
        path: queries/queries-*
tags:
  - chemistry
  - coconutdb
  - chemteb

CoconutDB Molecular Formula to SMILES Retrieval

This retrieval dataset contains pairs of molecular formulas and their corresponding SMILES strings (both isomeric and canonical), with the molecular formulas serving as queries and the SMILES strings as documents. The dataset is sourced from CoconutDB and is designed to facilitate retrieval tasks where the goal is to find the correct SMILES string(s) given a molecular formula. This dataset provides valuable information for tasks involving chemical entity retrieval and molecular formula analysis, supporting research in cheminformatics, natural language processing (NLP), and the development of specialized information retrieval systems in the field of chemistry.