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@@ -64,19 +64,19 @@ The final dataset is suitable for training and evaluating machine learning model
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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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  # 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
81
  These datasets are processed to remove overlapping compounds based on detergent-related assay pairs. (Without detergent - With detergent).
82
  This ensures non-specific binders (likely aggregators) are excluded.