ChemTEB Retrieval Datasets
Collection
Chemical Retrieval Datasets for Evaluating Text Embedding Models
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CoconutDB Molecular Formula to SMILES Retrieval
This retrieval dataset contains pairs of molecular formulas and their corresponding SMILES strings (both isomeric and canonical), with the molecular formulas serving as queries and the SMILES strings as documents. The dataset is sourced from CoconutDB and is designed to facilitate retrieval tasks where the goal is to find the correct SMILES string(s) given a molecular formula. This dataset provides valuable information for tasks involving chemical entity retrieval and molecular formula analysis, supporting research in cheminformatics, natural language processing (NLP), and the development of specialized information retrieval systems in the field of chemistry.
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Size of downloaded dataset files:
40.5 MB
Size of the auto-converted Parquet files:
40.5 MB
Number of rows:
1,328,090