Update README.md

README.md

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-license: cc-by-4.0
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+---
+license: cc-by-4.0
+---
+
+
+
+## CHAFF processing
+st1_download_pubchem.py
+Download bioassay datasets from PubChem using a single AID (Assay ID) and save them in CSV format.
+
+st2_run_download_pubchem.py
+Automate the download process for multiple AIDs by allowing you to input a list of AIDs, sequentially downloading each dataset.
+
+st3_extract_active_compounds.py
+Parse each dataset and filters rows labeled as "Active".
+
+st4_smiles_curation.py
+Purpose:
+Standardize and validate 'CanonicalSMILES' column. Apply sanitization, standardization, and fragment removal using RDKit and MolVS.
+
+st5_detergent_smiles_curation.py
+Special handling for AIDs 584, 585, 1476, 1478, 485294, 485341.
+Instead of a simple activity filter, these datasets are processed to remove overlapping compounds based on detergent-related assay pairs:
+
+585 → remove compounds also active in 584
+1478 → remove compounds also active in 1476
+485341 → remove compounds also active in 485294
+This ensures non-specific binders (likely aggregators) are excluded.