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SMILES-to-Text Description Dataset

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IEEE2026-04-17 收录
下载链接:
https://ieee-dataport.org/documents/smiles-text-description-dataset
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资源简介:
This dataset contains 200 chemical compounds represented using SMILES notation paired with text descriptions. Each entry includes the SMILES string, compound name, structural features, and common applications. The dataset covers a wide range of organic molecules, including aromatic compounds, heterocycles, cyclic alkanes, nucleobases, and industrial chemicals. It is designed to support research in cheminformatics, SMILES-to-text generation, molecular property prediction, chemical NLP, and machine learning education. The data is provided in a simple, clean format suitable for training models that translate chemical structures into natural-language descriptions.
提供机构:
Md. Ismiel Hossen Abir; Ruksana Akter Chomon
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