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README.md
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# Dataset processing
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If you are interested in our dataset curation process, follow these scripts in [our repository](https://huggingface.co/datasets/maomlab/CHAFF/tree/main/CHAFF_processing_scripts).
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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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Automate the download process for multiple AIDs by allowing you to input a list of AIDs, sequentially downloading each dataset.
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Parse each dataset and filters rows labeled as "Active".
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Standardize and validate 'CanonicalSMILES' column. Apply sanitization, standardization, and fragment removal using RDKit and MolVS.
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Special handling for AIDs 585, 584, 1476, 1478, 485341, 485294
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These datasets are processed to remove overlapping compounds based on detergent-related assay pairs. (Without detergent - With detergent).
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This ensures non-specific binders (likely aggregators) are excluded.
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# Dataset processing
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If you are interested in our dataset curation process, follow these scripts in [our repository](https://huggingface.co/datasets/maomlab/CHAFF/tree/main/CHAFF_processing_scripts).
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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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### st2_run_download_pubchem.py
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Automate the download process for multiple AIDs by allowing you to input a list of AIDs, sequentially downloading each dataset.
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### st3_extract_active_compounds.py
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Parse each dataset and filters rows labeled as "Active".
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### st4_smiles_curation.py
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Standardize and validate 'CanonicalSMILES' column. Apply sanitization, standardization, and fragment removal using RDKit and MolVS.
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### st5_detergent_smiles_curation.py
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Special handling for AIDs 585, 584, 1476, 1478, 485341, 485294
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These datasets are processed to remove overlapping compounds based on detergent-related assay pairs. (Without detergent - With detergent).
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This ensures non-specific binders (likely aggregators) are excluded.
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