BASF-AI/PubChemSMILESIsoTitlePC
收藏Hugging Face2024-09-23 更新2025-04-12 收录
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https://hf-mirror.com/datasets/BASF-AI/PubChemSMILESIsoTitlePC
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资源简介：
---
dataset_info:
features:
- name: title
dtype: string
- name: isomeric_smiles
dtype: string
- name: labels
dtype: int64
splits:
- name: test
num_bytes: 226285
num_examples: 2048
download_size: 111702
dataset_size: 226285
configs:
- config_name: default
data_files:
- split: test
path: data/test-*
license: cc-by-nc-sa-4.0
task_categories:
- text-classification
language:
- en
tags:
- chemistry
- pubchem
- SMILES
- chemteb
pretty_name: PubChem Isomeric SMILES and Titles Pair Classification
size_categories:
- 1K<n<10K
---
# PubChem Isomeric SMILES and Titles Pair Classification
This dataset contains pairs of isomeric SMILES strings and their corresponding entity titles, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the title correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from PubChem ([ChEBI](https://www.ebi.ac.uk/chebi/) source), and it provides valuable information for tasks involving chemical entity matching.
提供机构：
BASF-AI
