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---
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dataset_info:
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features:
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- name: description
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dtype: string
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- name: canonical_smiles
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dtype: string
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- name: labels
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dtype: int64
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splits:
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- name: test
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num_bytes: 395996
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num_examples: 2048
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download_size: 180719
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dataset_size: 395996
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configs:
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- config_name: default
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data_files:
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- split: test
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path: data/test-*
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license: cc-by-nc-sa-4.0
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task_categories:
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- text-classification
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language:
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- en
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tags:
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- chemistry
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- pubchem
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- SMILES
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# PubChem Canonical SMILES and Descriptions Pair Classification
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This dataset contains pairs of canonical SMILES strings and their corresponding descriptions, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the description 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 and description analysis.
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---
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dataset_info:
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| 3 |
+
features:
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| 4 |
+
- name: description
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| 5 |
+
dtype: string
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| 6 |
+
- name: canonical_smiles
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+
dtype: string
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| 8 |
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- name: labels
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| 9 |
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dtype: int64
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| 10 |
+
splits:
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| 11 |
+
- name: test
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| 12 |
+
num_bytes: 395996
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| 13 |
+
num_examples: 2048
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| 14 |
+
download_size: 180719
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| 15 |
+
dataset_size: 395996
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+
configs:
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- config_name: default
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data_files:
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- split: test
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path: data/test-*
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license: cc-by-nc-sa-4.0
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task_categories:
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- text-classification
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language:
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- en
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tags:
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- chemistry
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- pubchem
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- SMILES
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- chemteb
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size_categories:
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- 1K<n<10K
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pretty_name: PubChem Canonical SMILES and Descriptions Pair Classification
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---
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# PubChem Canonical SMILES and Descriptions Pair Classification
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This dataset contains pairs of canonical SMILES strings and their corresponding descriptions, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the description 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 and description analysis.
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