BASF-AI/CoconutSMILES2FormulaBM

---
language:
- en
license: cc-by-nc-sa-4.0
size_categories:
- 1K<n<10K
pretty_name: CoconutDB SMILES to Formula Bitext Mining
dataset_info:
features:
- name: formula
dtype: string
- name: smiles
dtype: string
splits:
- name: test
num_bytes: 521250
num_examples: 4000
download_size: 263628
dataset_size: 521250
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](https://coconut.naturalproducts.net/). 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. This dataset is a subset of [BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining](https://huggingface.co/datasets/BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining) with 5000 samples.