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---
language:
- en
size_categories:
- 1M<n<10M
task_categories:
- text-classification
pretty_name: CoconutDB SMILES to Formula Pair Classification
dataset_info:
features:
- name: name
dtype: string
- name: canonical_smiles
dtype: string
- name: __index_level_0__
dtype: int64
splits:
- name: test
num_bytes: 456723
num_examples: 4000
download_size: 235993
dataset_size: 456723
configs:
- config_name: default
data_files:
- split: test
path: data/test-*
tags:
- chemistry
- coconutdb
- SMILES
- chemteb
---
# CoconutDB SMILES to Formula Pair Classification
This dataset contains pairs of SMILES strings (both isomeric and canonical) and their corresponding molecular formulas, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the molecular formula correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from [CoconutDB](https://coconut.naturalproducts.net/) and provides valuable information for tasks involving chemical entity matching and molecular formula analysis.
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