Datasets:

maomlab
/

ChAFF

@@ -4,20 +4,20 @@ 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
 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:

+# Dataset 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
 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: