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README.md
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path: CHAFF/train-*
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---
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# Dataset description
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### List of PubChem AIDs included:
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632, 1641, 1730, 1857, 1926, 435026, 504689, 720541, 1159604,
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878, 888, 929, 1234
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# Dataset processing
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### st1_download_pubchem.py
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Download bioassay datasets from PubChem using a single AID (Assay ID) and save them in CSV format.
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path: CHAFF/train-*
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# Dataset description
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This dataset collection contains curated active compound lists from various PubChem BioAssay (AID) datasets, focusing on known assay interference artifacts. We downloaded raw assay results from PubChem using their AID identifiers and extracted only the compounds labeled as "active."
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To ensure the chemical validity and reduce noise in machine learning applications, we applied SMILES standardization using RDKit and MolVS, including molecule sanitization and fragment removal.
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Each dataset includes the following fields:
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- Task: Interference type (e.g., Autofluorescence, REDOX)
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- AID: PubChem Assay ID
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- CID: PubChem Compound ID
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- SMILES: Curated chemical representation
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The final dataset is suitable for training and evaluating machine learning models.
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### List of PubChem AIDs included:
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632, 1641, 1730, 1857, 1926, 435026, 504689, 720541, 1159604,
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878, 888, 929, 1234
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# Dataset processing
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### st1_download_pubchem.py
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Download bioassay datasets from PubChem using a single AID (Assay ID) and save them in CSV format.
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