---
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](https://coconut.naturalproducts.net/) 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.