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xiuhaor/
Simeonov2008

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	Simeonov2008 Active Compounds




	
	Dataset Description

This dataset contains active compounds identified in the Simeonov et al. (2008) PubChem screening assays. The compounds were retrieved via the PubChem PUG-REST API and processed to extract molecular identifiers. Each entry includes:

Assay ID (AID) Compound ID (CID) Canonical SMILES Sanitized SMILES (RDKit) InChI InChIKey

SMILES sanitization was performed using RDKit.

Source

Simeonov et al., 2008, PubChem… See the full description on the dataset page: https://huggingface.co/datasets/xiuhaor/Simeonov2008.