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README.md
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@@ -64,7 +64,7 @@ Standardize and validate 'CanonicalSMILES' column. Apply sanitization, standardi
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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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- AID 585 → remove compounds also active in AID 584
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### st5_detergent_smiles_curation.py
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| 66 |
Special handling for AIDs 585, 584, 1476, 1478, 485341, 485294
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| 67 |
+
These datasets are processed to remove overlapping compounds based on detergent-related assay pairs. (Without detergent - With detergent).
|
| 68 |
This ensures non-specific binders (likely aggregators) are excluded.
|
| 69 |
|
| 70 |
- AID 585 → remove compounds also active in AID 584
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